(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid

C81H112B3BrCl5IN8O12 — CID 158643951

IUPAC(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
SMILESCB(O)N[C@@H](CI)CC(=O)OC(C)(C)C.CB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cccc2c(N(CCCl)CCCl)cccc12.CB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cccc2c(N)cccc12.N[C@H](CC(=O)O)Cc1cccc2c(N(CCCl)CCCl)cccc12.Nc1cccc2c(Br)cccc12.O=CCCl
InChIInChI=1S/C23H33BCl2N2O3.C19H27BN2O3.C18H22Cl2N2O2.C10H8BrN.C9H19BINO3.C2H3ClO/c1-23(2,3)31-22(29)16-18(27-24(4)30)15-17-7-5-9-20-19(17)8-6-10-21(20)28(13-11-25)14-12-26;1-19(2,3)25-18(23)12-14(22-20(4)24)11-13-7-5-9-16-15(13)8-6-10-17(16)21;19-7-9-22(10-8-20)17-6-2-4-15-13(3-1-5-16(15)17)11-14(21)12-18(23)24;11-9-5-1-4-8-7(9)3-2-6-10(8)12;1-9(2,3)15-8(13)5-7(6-11)12-10(4)14;3-1-2-4/h5-10,18,27,30H,11-16H2,1-4H3;5-10,14,22,24H,11-12,21H2,1-4H3;1-6,14H,7-12,21H2,(H,23,24);1-6H,12H2;7,12,14H,5-6H2,1-4H3;2H,1H2/t18-;2*14-;;7-;/m000.1./s1
InChIKeyIASQDBHIXFICPW-NDMGZSSQSA-N
MW1806.34 g/mol
LogP15.53
Rot. Bonds32

About (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid

(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid (PubChem CID 158643951) has the molecular formula C81H112B3BrCl5IN8O12 and a molecular weight of 1806.34 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
PubChem CID158643951
Molecular FormulaC81H112B3BrCl5IN8O12
Molecular Weight1806.34 g/mol
Exact Mass1802.53
IUPAC Name(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
SMILESCB(O)N[C@@H](CI)CC(=O)OC(C)(C)C.CB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cccc2c(N(CCCl)CCCl)cccc12.CB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cccc2c(N)cccc12.N[C@H](CC(=O)O)Cc1cccc2c(N(CCCl)CCCl)cccc12.Nc1cccc2c(Br)cccc12.O=CCCl
InChIInChI=1S/C23H33BCl2N2O3.C19H27BN2O3.C18H22Cl2N2O2.C10H8BrN.C9H19BINO3.C2H3ClO/c1-23(2,3)31-22(29)16-18(27-24(4)30)15-17-7-5-9-20-19(17)8-6-10-21(20)28(13-11-25)14-12-26;1-19(2,3)25-18(23)12-14(22-20(4)24)11-13-7-5-9-16-15(13)8-6-10-17(16)21;19-7-9-22(10-8-20)17-6-2-4-15-13(3-1-5-16(15)17)11-14(21)12-18(23)24;11-9-5-1-4-8-7(9)3-2-6-10(8)12;1-9(2,3)15-8(13)5-7(6-11)12-10(4)14;3-1-2-4/h5-10,18,27,30H,11-16H2,1-4H3;5-10,14,22,24H,11-12,21H2,1-4H3;1-6,14H,7-12,21H2,(H,23,24);1-6H,12H2;7,12,14H,5-6H2,1-4H3;2H,1H2/t18-;2*14-;;7-;/m000.1./s1
InChIKeyIASQDBHIXFICPW-NDMGZSSQSA-N
XLogP15.53
TPSA314.59 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001806.34
LogP ≤ 515.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid;N-[(2S)-1-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;2-chloroacetaldehyde;N-[(2S)-1-[5-(3-chloropropyl)-2-methoxyphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 159296459
2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
CID 123448247
N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770764
CID 158337690
CID 158337690
(3R)-3-amino-4-[3-[bis(2-chloroethyl)amino]-N-methylanilino]-4-oxobutanoic acid;N-[(2R)-1-(3-amino-N-methylanilino)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-methylboronamidic acid;N-[(2R)-1-[3-[bis(2-chloroethyl)amino]-N-methylanilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-methylboronamidic acid;tert-butyl 2-hydroxyacetate;2-chloroacetaldehyde;(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl-N-[(2R)-1-(N-methyl-3-nitroanilino)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]boronamidic acid;N-methyl-3-nitroaniline
CID 159013921
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
CID 126510912
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054
(3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
CID 118276548
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The IUPAC name of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid (CID 158643951) is (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The canonical SMILES for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid is CB(O)N[C@@H](CI)CC(=O)OC(C)(C)C.CB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cccc2c(N(CCCl)CCCl)cccc12.CB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cccc2c(N)cccc12.N[C@H](CC(=O)O)Cc1cccc2c(N(CCCl)CCCl)cccc12.Nc1cccc2c(Br)cccc12.O=CCCl.
What is the InChIKey of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The InChIKey is IASQDBHIXFICPW-NDMGZSSQSA-N. The full InChI is InChI=1S/C23H33BCl2N2O3.C19H27BN2O3.C18H22Cl2N2O2.C10H8BrN.C9H19BINO3.C2H3ClO/c1-23(2,3)31-22(29)16-18(27-24(4)30)15-17-7-5-9-20-19(17)8-6-10-21(20)28(13-11-25)14-12-26;1-19(2,3)25-18(23)12-14(22-20(4)24)11-13-7-5-9-16-15(13)8-6-10-17(16)21;19-7-9-22(10-8-20)17-6-2-4-15-13(3-1-5-16(15)17)11-14(21)12-18(23)24;11-9-5-1-4-8-7(9)3-2-6-10(8)12;1-9(2,3)15-8(13)5-7(6-11)12-10(4)14;3-1-2-4/h5-10,18,27,30H,11-16H2,1-4H3;5-10,14,22,24H,11-12,21H2,1-4H3;1-6,14H,7-12,21H2,(H,23,24);1-6H,12H2;7,12,14H,5-6H2,1-4H3;2H,1H2/t18-;2*14-;;7-;/m000.1./s1.
What are the key properties of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid has a molecular weight of 1806.34 g/mol, XLogP of 15.53, 32 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 158643951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).