(2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid

C15H21N3O4S — CID 45269007

IUPAC(2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)c1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21N3O4S/c16-6-1-3-11(17-13(19)10-5-8-23-9-10)14(20)18-7-2-4-12(18)15(21)22/h5,8-9,11-12H,1-4,6-7,16H2,(H,17,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyVAVLHOJZMQAHDG-RYUDHWBXSA-N
MW339.42 g/mol
LogP0.66
Rot. Bonds7

About (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 45269007) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID45269007
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)c1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21N3O4S/c16-6-1-3-11(17-13(19)10-5-8-23-9-10)14(20)18-7-2-4-12(18)15(21)22/h5,8-9,11-12H,1-4,6-7,16H2,(H,17,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyVAVLHOJZMQAHDG-RYUDHWBXSA-N
XLogP0.66
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 45269008
(4R)-N-ethyl-1-[3-(methylthio)propyl]-4-[(3-thienylcarbonyl)amino]-L-prolinamide
CID 72854203
(2S)-4-methylsulfanyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 21119038
(2S,4R)-4-acetamido-1-(2-sulfamoylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 168326047
N-(3-Thienylcarbonyl)-DL-methionine
CID 113416
3-Fluoro-2-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 121946201
4,4-Difluoro-2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 121955557
methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 11402187
1-(3-Thienylcarbonyl)-L-proline
CID 30048572
2-(Thiophene-3-carbonylamino)propanoic acid
CID 16777729
(3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
CID 23571407
(2S)-2-(thiophene-3-carbonylamino)propanoic acid
CID 30052435

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 45269007) is (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](NC(=O)c1ccsc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VAVLHOJZMQAHDG-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21N3O4S/c16-6-1-3-11(17-13(19)10-5-8-23-9-10)14(20)18-7-2-4-12(18)15(21)22/h5,8-9,11-12H,1-4,6-7,16H2,(H,17,19)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-(thiophene-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45269007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).