(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

C10H11ClN2O5 — CID 63307372

IUPAC(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C10H11ClN2O5/c1-18-8(14)3-7(10(16)17)13-9(15)6-2-5(11)4-12-6/h2,4,7,12H,3H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyACKLGANUHMNCRJ-ZETCQYMHSA-N
MW274.66 g/mol
LogP0.41
Rot. Bonds5

About (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307372) has the molecular formula C10H11ClN2O5 and a molecular weight of 274.66 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307372
Molecular FormulaC10H11ClN2O5
Molecular Weight274.66 g/mol
Exact Mass274.04
IUPAC Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C10H11ClN2O5/c1-18-8(14)3-7(10(16)17)13-9(15)6-2-5(11)4-12-6/h2,4,7,12H,3H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyACKLGANUHMNCRJ-ZETCQYMHSA-N
XLogP0.41
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 94540993
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 97242583
methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
CID 43422679
4-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 103799622
4-chloro-N-(3-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 130921065
4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
CID 104981075
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 28741778
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (CID 63307372) is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is ACKLGANUHMNCRJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11ClN2O5/c1-18-8(14)3-7(10(16)17)13-9(15)6-2-5(11)4-12-6/h2,4,7,12H,3H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 274.66 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).