(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid

C17H20N2O3 — CID 120615508

IUPAC(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1c[nH]cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-2-3-9-15(17(21)22)19-16(20)14-11-18-10-13(14)12-7-5-4-6-8-12/h4-8,10-11,15,18H,2-3,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyWPVNKADYCLZKQR-HNNXBMFYSA-N
MW300.36 g/mol
LogP3.05
Rot. Bonds7

About (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid

(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid (PubChem CID 120615508) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
PubChem CID120615508
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1c[nH]cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-2-3-9-15(17(21)22)19-16(20)14-11-18-10-13(14)12-7-5-4-6-8-12/h4-8,10-11,15,18H,2-3,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyWPVNKADYCLZKQR-HNNXBMFYSA-N
XLogP3.05
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334
(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid
CID 120615047
(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid
CID 120615270
(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
CID 120615522
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-(2H-triazole-4-carbonylamino)hexanoic acid
CID 63283324
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
(2S)-2-[(4-methyl-6-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 120615362
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid (CID 120615508) is (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1c[nH]cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid?
The InChIKey is WPVNKADYCLZKQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-3-9-15(17(21)22)19-16(20)14-11-18-10-13(14)12-7-5-4-6-8-12/h4-8,10-11,15,18H,2-3,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid?
(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid has a molecular weight of 300.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120615508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).