(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid

C13H18N2O4 — CID 61132584

IUPAC(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C(C)=O)c[nH]1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-7(2)11(13(18)19)15-12(17)10-5-9(6-14-10)8(3)16/h5-7,11,14H,4H2,1-3H3,(H,15,17)(H,18,19)/t7-,11-/m0/s1
InChIKeyBLLLJDCFIUIISV-CPCISQLKSA-N
MW266.30 g/mol
LogP1.45
Rot. Bonds6

About (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 61132584) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID61132584
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C(C)=O)c[nH]1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-7(2)11(13(18)19)15-12(17)10-5-9(6-14-10)8(3)16/h5-7,11,14H,4H2,1-3H3,(H,15,17)(H,18,19)/t7-,11-/m0/s1
InChIKeyBLLLJDCFIUIISV-CPCISQLKSA-N
XLogP1.45
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
4-acetyl-N-(1-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 43394554
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353042
(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
CID 103850155
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 74241788
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894267
4-acetyl-N-[(2R)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide
CID 83039375
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid (CID 61132584) is (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc(C(C)=O)c[nH]1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is BLLLJDCFIUIISV-CPCISQLKSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-7(2)11(13(18)19)15-12(17)10-5-9(6-14-10)8(3)16/h5-7,11,14H,4H2,1-3H3,(H,15,17)(H,18,19)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61132584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).