(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C9H13N3O4S — CID 93031229

IUPAC(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(NC(=O)CSC[C@@H](N)C(=O)O)no1
InChIInChI=1S/C9H13N3O4S/c1-5-2-7(12-16-5)11-8(13)4-17-3-6(10)9(14)15/h2,6H,3-4,10H2,1H3,(H,14,15)(H,11,12,13)/t6-/m1/s1
InChIKeyRXNJWHDLTHHRPW-ZCFIWIBFSA-N
MW259.29 g/mol
LogP0.07
Rot. Bonds6

About (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 93031229) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID93031229
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(NC(=O)CSC[C@@H](N)C(=O)O)no1
InChIInChI=1S/C9H13N3O4S/c1-5-2-7(12-16-5)11-8(13)4-17-3-6(10)9(14)15/h2,6H,3-4,10H2,1H3,(H,14,15)(H,11,12,13)/t6-/m1/s1
InChIKeyRXNJWHDLTHHRPW-ZCFIWIBFSA-N
XLogP0.07
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141655
2-amino-3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid
CID 43440631
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
CID 64914900
N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 31334149
benzhydryl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466638
4-methyl-2-[[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]methyl]pentanoic acid
CID 119253439
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17425092
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-pyridin-4-ylacetamide
CID 32921547
(2S)-2-amino-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 79024953
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 93031229) is (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1cc(NC(=O)CSC[C@@H](N)C(=O)O)no1.
What is the InChIKey of (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is RXNJWHDLTHHRPW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5-2-7(12-16-5)11-8(13)4-17-3-6(10)9(14)15/h2,6H,3-4,10H2,1H3,(H,14,15)(H,11,12,13)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 259.29 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 93031229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).