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

C18H21N3O5S — CID 119201998

IUPAC2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CSCC(=O)Nc1cc(C)on1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-18(17(24)25,13-7-5-4-6-8-13)20-16(23)11-27-10-15(22)19-14-9-12(2)26-21-14/h4-9H,3,10-11H2,1-2H3,(H,20,23)(H,24,25)(H,19,21,22)
InChIKeyINEINPSUFHSVFM-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.16
Rot. Bonds9

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

2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid (PubChem CID 119201998) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid
PubChem CID119201998
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CSCC(=O)Nc1cc(C)on1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-18(17(24)25,13-7-5-4-6-8-13)20-16(23)11-27-10-15(22)19-14-9-12(2)26-21-14/h4-9H,3,10-11H2,1-2H3,(H,20,23)(H,24,25)(H,19,21,22)
InChIKeyINEINPSUFHSVFM-UHFFFAOYSA-N
XLogP2.16
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(2-methylpentan-2-ylamino)-2-oxoethyl]sulfanylacetamide
CID 49416422
2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
CID 120519046
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46553294
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26699893
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
benzhydryl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466638
2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid
CID 119201733
(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-pyridin-4-ylacetamide
CID 32921547
2-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 31146125
2-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30160191

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid (CID 119201998) is 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid is CCC(NC(=O)CSCC(=O)Nc1cc(C)on1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid?
The InChIKey is INEINPSUFHSVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-18(17(24)25,13-7-5-4-6-8-13)20-16(23)11-27-10-15(22)19-14-9-12(2)26-21-14/h4-9H,3,10-11H2,1-2H3,(H,20,23)(H,24,25)(H,19,21,22).
What are the key properties of 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid?
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).