(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid

C16H22N2O4S — CID 119364822

IUPAC(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C16H22N2O4S/c1-10(2)9-11(16(21)22)17-14(19)12-5-3-7-18(12)15(20)13-6-4-8-23-13/h4,6,8,10-12H,3,5,7,9H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+/m1/s1
InChIKeyQTFKXHGYRIKWBR-NEPJUHHUSA-N
MW338.43 g/mol
LogP1.97
Rot. Bonds6

About (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid

(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 119364822) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID119364822
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C16H22N2O4S/c1-10(2)9-11(16(21)22)17-14(19)12-5-3-7-18(12)15(20)13-6-4-8-23-13/h4,6,8,10-12H,3,5,7,9H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+/m1/s1
InChIKeyQTFKXHGYRIKWBR-NEPJUHHUSA-N
XLogP1.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119224134
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
2-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119348963
(2R)-4-methyl-2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 119363680
N-heptan-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78768339
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
CID 120540851
(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 96563528
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
N-(1-naphthalen-1-ylethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47004895
(2S)-N-[(2S)-1-hydroxybutan-2-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 97185302
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 119364822) is (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is QTFKXHGYRIKWBR-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10(2)9-11(16(21)22)17-14(19)12-5-3-7-18(12)15(20)13-6-4-8-23-13/h4,6,8,10-12H,3,5,7,9H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 338.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119364822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).