(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid

C13H20N2O4S — CID 137348126

IUPAC(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
InChIKeyJIAWDFUANYGAGK-GARJFASQSA-N
MW300.38 g/mol
LogP0.35
Rot. Bonds8

About (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid

(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid (PubChem CID 137348126) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid
PubChem CID137348126
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
InChIKeyJIAWDFUANYGAGK-GARJFASQSA-N
XLogP0.35
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid (CID 137348126) is (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid?
The InChIKey is JIAWDFUANYGAGK-GARJFASQSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid?
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 137348126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).