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

C11H16N2O4S — CID 64914900

IUPAC2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
SMILESCc1cc(NC(=O)CCSCC(C)C(=O)O)no1
InChIInChI=1S/C11H16N2O4S/c1-7(11(15)16)6-18-4-3-10(14)12-9-5-8(2)17-13-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyHMZPBFIGVPRYHJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.77
Rot. Bonds7

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

2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 64914900) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
PubChem CID64914900
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
SMILESCc1cc(NC(=O)CCSCC(C)C(=O)O)no1
InChIInChI=1S/C11H16N2O4S/c1-7(11(15)16)6-18-4-3-10(14)12-9-5-8(2)17-13-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyHMZPBFIGVPRYHJ-UHFFFAOYSA-N
XLogP1.77
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[methyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]propanoic acid
CID 55007447
(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031229
(2R)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141655
(2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid
CID 106442919
N-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-ylsulfanyl)propanamide
CID 75389694
6-chloro-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 2777055
N-(5-methyl-1,2-oxazol-3-yl)-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 47120980
2-[[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]acetic acid
CID 43465797
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 34946052
4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]pentanoic acid
CID 108812104
3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 38638293
2-[carboxymethyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]acetic acid
CID 63645461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid (CID 64914900) is 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid is Cc1cc(NC(=O)CCSCC(C)C(=O)O)no1.
What is the InChIKey of 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is HMZPBFIGVPRYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7(11(15)16)6-18-4-3-10(14)12-9-5-8(2)17-13-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 64914900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).