(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

C51H81B2Cl3N4O12 — CID 159296459

IUPAC(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
SMILESCOc1ccc(CCCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)NB(C)O.COc1ccc(CCCCl)cc1C[C@H](N)CC(=O)O.COc1ccc(N)cc1C[C@@H](CC(=O)OC(C)(C)C)NB(C)O.O=CCCl
InChIInChI=1S/C19H31BClNO4.C16H27BN2O4.C14H20ClNO3.C2H3ClO/c1-19(2,3)26-18(23)13-16(22-20(4)24)12-15-11-14(7-6-10-21)8-9-17(15)25-5;1-16(2,3)23-15(20)10-13(19-17(4)21)9-11-8-12(18)6-7-14(11)22-5;1-19-13-5-4-10(3-2-6-15)7-11(13)8-12(16)9-14(17)18;3-1-2-4/h8-9,11,16,22,24H,6-7,10,12-13H2,1-5H3;6-8,13,19,21H,9-10,18H2,1-5H3;4-5,7,12H,2-3,6,8-9,16H2,1H3,(H,17,18);2H,1H2/t16-;13-;12-;/m000./s1
InChIKeyLAUAADMIBRQKIP-NUHODEQGSA-N
MW1070.21 g/mol
LogP7.46
Rot. Bonds26

About (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

(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 (PubChem CID 159296459) has the molecular formula C51H81B2Cl3N4O12 and a molecular weight of 1070.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159296459
Molecular FormulaC51H81B2Cl3N4O12
Molecular Weight1070.21 g/mol
Exact Mass1068.51
IUPAC Name(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
SMILESCOc1ccc(CCCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)NB(C)O.COc1ccc(CCCCl)cc1C[C@H](N)CC(=O)O.COc1ccc(N)cc1C[C@@H](CC(=O)OC(C)(C)C)NB(C)O.O=CCCl
InChIInChI=1S/C19H31BClNO4.C16H27BN2O4.C14H20ClNO3.C2H3ClO/c1-19(2,3)26-18(23)13-16(22-20(4)24)12-15-11-14(7-6-10-21)8-9-17(15)25-5;1-16(2,3)23-15(20)10-13(19-17(4)21)9-11-8-12(18)6-7-14(11)22-5;1-19-13-5-4-10(3-2-6-15)7-11(13)8-12(16)9-14(17)18;3-1-2-4/h8-9,11,16,22,24H,6-7,10,12-13H2,1-5H3;6-8,13,19,21H,9-10,18H2,1-5H3;4-5,7,12H,2-3,6,8-9,16H2,1H3,(H,17,18);2H,1H2/t16-;13-;12-;/m000./s1
InChIKeyLAUAADMIBRQKIP-NUHODEQGSA-N
XLogP7.46
TPSA251.22 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001070.21
LogP ≤ 57.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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-(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 with MolForge

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Related Compounds

(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
CID 159296460
(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
N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770764
2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
CID 123448247
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
CID 158337690
CID 158337690
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276903
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
CID 115241806

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)NB(C)O.COc1ccc(CCCCl)cc1C[C@H](N)CC(=O)O.COc1ccc(N)cc1C[C@@H](CC(=O)OC(C)(C)C)NB(C)O.O=CCCl.
What is the InChIKey of (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?
The InChIKey is LAUAADMIBRQKIP-NUHODEQGSA-N. The full InChI is InChI=1S/C19H31BClNO4.C16H27BN2O4.C14H20ClNO3.C2H3ClO/c1-19(2,3)26-18(23)13-16(22-20(4)24)12-15-11-14(7-6-10-21)8-9-17(15)25-5;1-16(2,3)23-15(20)10-13(19-17(4)21)9-11-8-12(18)6-7-14(11)22-5;1-19-13-5-4-10(3-2-6-15)7-11(13)8-12(16)9-14(17)18;3-1-2-4/h8-9,11,16,22,24H,6-7,10,12-13H2,1-5H3;6-8,13,19,21H,9-10,18H2,1-5H3;4-5,7,12H,2-3,6,8-9,16H2,1H3,(H,17,18);2H,1H2/t16-;13-;12-;/m000./s1.
What are the key properties of (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?
(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 has a molecular weight of 1070.21 g/mol, XLogP of 7.46, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159296459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).