methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid

C20H19N5O8 — CID 160722497

IUPACmethyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESCOC(=O)C(CO)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.O=C(O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O5.C8H6N2O3/c1-20-11(18)9(5-16)13-10(17)6-2-3-7-8(4-6)15-12(19)14-7;11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h2-4,9,16H,5H2,1H3,(H,13,17)(H2,14,15,19);1-3H,(H,11,12)(H2,9,10,13)
InChIKeyRTGZAZLGXAUDNX-UHFFFAOYSA-N
MW457.40 g/mol
LogP-0.33
Rot. Bonds5

About methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid

methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 160722497) has the molecular formula C20H19N5O8 and a molecular weight of 457.40 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID160722497
Molecular FormulaC20H19N5O8
Molecular Weight457.40 g/mol
Exact Mass457.12
IUPAC Namemethyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESCOC(=O)C(CO)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.O=C(O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O5.C8H6N2O3/c1-20-11(18)9(5-16)13-10(17)6-2-3-7-8(4-6)15-12(19)14-7;11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h2-4,9,16H,5H2,1H3,(H,13,17)(H2,14,15,19);1-3H,(H,11,12)(H2,9,10,13)
InChIKeyRTGZAZLGXAUDNX-UHFFFAOYSA-N
XLogP-0.33
TPSA210.23 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoate
CID 55230690
methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
CID 99636827
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 161374250
N-tert-butyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692342

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 160722497) is methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid is COC(=O)C(CO)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.O=C(O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is RTGZAZLGXAUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5.C8H6N2O3/c1-20-11(18)9(5-16)13-10(17)6-2-3-7-8(4-6)15-12(19)14-7;11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h2-4,9,16H,5H2,1H3,(H,13,17)(H2,14,15,19);1-3H,(H,11,12)(H2,9,10,13).
What are the key properties of methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 457.40 g/mol, XLogP of -0.33, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 160722497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).