(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid

C13H18N2O5S — CID 104964883

IUPAC(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCCNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(16)11(13(19)20)15-10(17)5-2-6-14-12(18)9-4-3-7-21-9/h3-4,7-8,11,16H,2,5-6H2,1H3,(H,14,18)(H,15,17)(H,19,20)/t8-,11+/m1/s1
InChIKeyJQVXUTYSGHLBKU-KCJUWKMLSA-N
MW314.36 g/mol
LogP0.21
Rot. Bonds8

About (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid (PubChem CID 104964883) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
PubChem CID104964883
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCCNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(16)11(13(19)20)15-10(17)5-2-6-14-12(18)9-4-3-7-21-9/h3-4,7-8,11,16H,2,5-6H2,1H3,(H,14,18)(H,15,17)(H,19,20)/t8-,11+/m1/s1
InChIKeyJQVXUTYSGHLBKU-KCJUWKMLSA-N
XLogP0.21
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid with MolForge

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Related Compounds

N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 78794704
(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 107822711
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180809
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 103782548
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[4-[[(4-methylphenyl)-phenylmethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55368199
N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide
CID 51907293
N-[4-(3-hydroxypentylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 115703678
2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
CID 104682695
3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 43092634

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid (CID 104964883) is (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid is C[C@@H](O)[C@H](NC(=O)CCCNC(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
The InChIKey is JQVXUTYSGHLBKU-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(16)11(13(19)20)15-10(17)5-2-6-14-12(18)9-4-3-7-21-9/h3-4,7-8,11,16H,2,5-6H2,1H3,(H,14,18)(H,15,17)(H,19,20)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid is sourced from PubChem (CID 104964883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).