(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid

C9H14N2O3S — CID 107773582

IUPAC(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
SMILESCc1noc(C)c1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-5-7(6(2)14-11-5)3-15-4-8(10)9(12)13/h8H,3-4,10H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyLSFDDKSQLOFDBM-MRVPVSSYSA-N
MW230.29 g/mol
LogP0.94
Rot. Bonds5

About (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 107773582) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID107773582
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
SMILESCc1noc(C)c1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-5-7(6(2)14-11-5)3-15-4-8(10)9(12)13/h8H,3-4,10H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyLSFDDKSQLOFDBM-MRVPVSSYSA-N
XLogP0.94
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propan-2-amine
CID 66220682
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66224289
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822176
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136408
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778
N-(1-amino-2,4-dimethylpentan-2-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 119597392
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 84603513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid (CID 107773582) is (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid is Cc1noc(C)c1CSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is LSFDDKSQLOFDBM-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-5-7(6(2)14-11-5)3-15-4-8(10)9(12)13/h8H,3-4,10H2,1-2H3,(H,12,13)/t8-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 230.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).