2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid

C11H15NO3S2 — CID 23321929

IUPAC2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(CS)C(=O)NC(Cc1cccs1)C(=O)O
InChIInChI=1S/C11H15NO3S2/c1-7(6-16)10(13)12-9(11(14)15)5-8-3-2-4-17-8/h2-4,7,9,16H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyCEOOXYVYIXODCG-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.43
Rot. Bonds6

About 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid

2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 23321929) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID23321929
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(CS)C(=O)NC(Cc1cccs1)C(=O)O
InChIInChI=1S/C11H15NO3S2/c1-7(6-16)10(13)12-9(11(14)15)5-8-3-2-4-17-8/h2-4,7,9,16H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyCEOOXYVYIXODCG-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.43
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

(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10159524
(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 63292410
3-methoxy-2-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 103251820
2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171571
2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
CID 67418282
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylpropan-2-yl)propanamide;hydrochloride
CID 119722730
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
3-[(2-methyl-3-phenylpropanoyl)amino]-2-(thiophen-2-ylmethyl)butanamide
CID 91007675
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 108796380

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 23321929) is 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid is CC(CS)C(=O)NC(Cc1cccs1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is CEOOXYVYIXODCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-7(6-16)10(13)12-9(11(14)15)5-8-3-2-4-17-8/h2-4,7,9,16H,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid?
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 23321929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).