(2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid

C9H12N2O3S — CID 174428965

IUPAC(2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(N)s1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(12)11-7(9(13)14)4-6-2-3-8(10)15-6/h2-3,7H,4,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyVVJJMJCLDBCBEB-ZETCQYMHSA-N
MW228.27 g/mol
LogP0.46
Rot. Bonds4

About (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid

(2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid (PubChem CID 174428965) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid
PubChem CID174428965
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(N)s1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(12)11-7(9(13)14)4-6-2-3-8(10)15-6/h2-3,7H,4,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyVVJJMJCLDBCBEB-ZETCQYMHSA-N
XLogP0.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
CID 102841283
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
2-acetamido-3-(2,4-dibromophenyl)propanoic acid
CID 167731368
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
CID 54847012
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103666164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid (CID 174428965) is (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid is CC(=O)N[C@@H](Cc1ccc(N)s1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid?
The InChIKey is VVJJMJCLDBCBEB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(12)11-7(9(13)14)4-6-2-3-8(10)15-6/h2-3,7H,4,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid?
(2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid is sourced from PubChem (CID 174428965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).