(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid

C15H17ClN2O3S — CID 119363106

IUPAC(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C15H17ClN2O3S/c1-8(2)5-11(15(20)21)18-14(19)10-7-17-6-9(10)12-3-4-13(16)22-12/h3-4,6-8,11,17H,5H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyMJDPKHFFSJKHIS-LLVKDONJSA-N
MW340.83 g/mol
LogP3.63
Rot. Bonds6

About (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119363106) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119363106
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C15H17ClN2O3S/c1-8(2)5-11(15(20)21)18-14(19)10-7-17-6-9(10)12-3-4-13(16)22-12/h3-4,6-8,11,17H,5H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyMJDPKHFFSJKHIS-LLVKDONJSA-N
XLogP3.63
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid
CID 120615047
(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334
4-(5-chlorothiophen-2-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-3-carboxamide
CID 47516911
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61470760
4-(5-chlorothiophen-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-3-carboxamide
CID 95151810
(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 29295898
(2R)-2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364201
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
4-(5-chlorothiophen-2-yl)-N-[2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 167943228
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid (CID 119363106) is (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is MJDPKHFFSJKHIS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-8(2)5-11(15(20)21)18-14(19)10-7-17-6-9(10)12-3-4-13(16)22-12/h3-4,6-8,11,17H,5H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 340.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).