(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid

C8H9NO3S2 — CID 54554377

IUPAC(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1cccs1
InChIInChI=1S/C8H9NO3S2/c10-7(6-2-1-3-14-6)9-5(4-13)8(11)12/h1-3,5,13H,4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyZMDATQAKXMSXGA-YFKPBYRVSA-N
MW231.30 g/mol
LogP0.86
Rot. Bonds4

About (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid

(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 54554377) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
PubChem CID54554377
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Name(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1cccs1
InChIInChI=1S/C8H9NO3S2/c10-7(6-2-1-3-14-6)9-5(4-13)8(11)12/h1-3,5,13H,4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyZMDATQAKXMSXGA-YFKPBYRVSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3703384
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
(2R)-3-(carboxymethylsulfanyl)-2-(thiophene-2-carbonylamino)propanoic acid
CID 71402009
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 108796380
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
3-amino-3-(thiophene-2-carbonylamino)propanoic acid
CID 67329386
2-methyl-6-(thiophene-2-carbonylamino)heptanoic acid
CID 65285828
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 106931658
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid
CID 119223879

Frequently Asked Questions

What is the IUPAC name of (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid (CID 54554377) is (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid is O=C(N[C@@H](CS)C(=O)O)c1cccs1.
What is the InChIKey of (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is ZMDATQAKXMSXGA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO3S2/c10-7(6-2-1-3-14-6)9-5(4-13)8(11)12/h1-3,5,13H,4H2,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid?
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 231.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 54554377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).