2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid

C14H18N2O4S — CID 119224134

IUPAC2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCN1C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-2-9(14(19)20)15-12(17)10-5-3-7-16(10)13(18)11-6-4-8-21-11/h4,6,8-10H,2-3,5,7H2,1H3,(H,15,17)(H,19,20)
InChIKeyBDACKULCLGCPKC-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.33
Rot. Bonds5

About 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid

2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 119224134) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID119224134
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCN1C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-2-9(14(19)20)15-12(17)10-5-3-7-16(10)13(18)11-6-4-8-21-11/h4,6,8-10H,2-3,5,7H2,1H3,(H,15,17)(H,19,20)
InChIKeyBDACKULCLGCPKC-UHFFFAOYSA-N
XLogP1.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
2-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119348963
(2S)-N-[(2S)-1-hydroxybutan-2-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 97185302
N-heptan-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78768339
(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 96563528
N-(1-aminohexan-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 119668412
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
CID 120540851
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
N-[(1S)-2-hydroxy-1-phenylethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 136580816
N-(1-naphthalen-1-ylethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47004895
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid (CID 119224134) is 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid is CCC(NC(=O)C1CCCN1C(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is BDACKULCLGCPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-9(14(19)20)15-12(17)10-5-3-7-16(10)13(18)11-6-4-8-21-11/h4,6,8-10H,2-3,5,7H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119224134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).