(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

C12H15ClN2O5 — CID 107820326

IUPAC(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1cc(Cl)cn1C)C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-15-6-7(13)5-9(15)11(17)14-8(12(18)19)3-4-10(16)20-2/h5-6,8H,3-4H2,1-2H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyOCQPGDOQCPWZFG-QMMMGPOBSA-N
MW302.71 g/mol
LogP0.81
Rot. Bonds6

About (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820326) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820326
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1cc(Cl)cn1C)C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-15-6-7(13)5-9(15)11(17)14-8(12(18)19)3-4-10(16)20-2/h5-6,8H,3-4H2,1-2H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyOCQPGDOQCPWZFG-QMMMGPOBSA-N
XLogP0.81
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
(2R)-2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820649
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820326) is (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1cc(Cl)cn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is OCQPGDOQCPWZFG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-15-6-7(13)5-9(15)11(17)14-8(12(18)19)3-4-10(16)20-2/h5-6,8H,3-4H2,1-2H3,(H,14,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 302.71 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).