N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid

C20H35BN2O5 — CID 140770917

IUPACN-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
SMILESCB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cc(N(CCO)CCO)ccc1C
InChIInChI=1S/C20H35BN2O5/c1-15-6-7-18(23(8-10-24)9-11-25)13-16(15)12-17(22-21(5)27)14-19(26)28-20(2,3)4/h6-7,13,17,22,24-25,27H,8-12,14H2,1-5H3/t17-/m0/s1
InChIKeyGVBSWWZHNXNAJM-KRWDZBQOSA-N
MW394.32 g/mol
LogP1.13
Rot. Bonds11

About N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid

N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid (PubChem CID 140770917) has the molecular formula C20H35BN2O5 and a molecular weight of 394.32 g/mol. Its IUPAC name is N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
PubChem CID140770917
Molecular FormulaC20H35BN2O5
Molecular Weight394.32 g/mol
Exact Mass394.26
IUPAC NameN-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
SMILESCB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cc(N(CCO)CCO)ccc1C
InChIInChI=1S/C20H35BN2O5/c1-15-6-7-18(23(8-10-24)9-11-25)13-16(15)12-17(22-21(5)27)14-19(26)28-20(2,3)4/h6-7,13,17,22,24-25,27H,8-12,14H2,1-5H3/t17-/m0/s1
InChIKeyGVBSWWZHNXNAJM-KRWDZBQOSA-N
XLogP1.13
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
CID 123448247
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276623
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770792
N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770764
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511086
CID 140770860
CID 140770860
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
CID 10756299
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid (CID 140770917) is N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid is CB(O)N[C@H](CC(=O)OC(C)(C)C)Cc1cc(N(CCO)CCO)ccc1C.
What is the InChIKey of N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The InChIKey is GVBSWWZHNXNAJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35BN2O5/c1-15-6-7-18(23(8-10-24)9-11-25)13-16(15)12-17(22-21(5)27)14-19(26)28-20(2,3)4/h6-7,13,17,22,24-25,27H,8-12,14H2,1-5H3/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid has a molecular weight of 394.32 g/mol, XLogP of 1.13, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 140770917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).