(2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid

C18H23N3O4 — CID 139505816

IUPAC(2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid
SMILESCCC(CC)C(=O)N[C@@H](CNc1nc(-c2ccccc2)co1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-3-12(4-2)16(22)20-14(17(23)24)10-19-18-21-15(11-25-18)13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyQTMBVHBTPBYZRR-AWEZNQCLSA-N
MW345.40 g/mol
LogP2.76
Rot. Bonds9

About (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid

(2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid (PubChem CID 139505816) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid
PubChem CID139505816
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid
SMILESCCC(CC)C(=O)N[C@@H](CNc1nc(-c2ccccc2)co1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-3-12(4-2)16(22)20-14(17(23)24)10-19-18-21-15(11-25-18)13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyQTMBVHBTPBYZRR-AWEZNQCLSA-N
XLogP2.76
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-phenyl-1,3-oxazol-2-amine
CID 71648010
4-phenyl-N-propan-2-yl-1,3-oxazol-2-amine
CID 71633051
N-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutanamide
CID 11371386
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
2-(2,6-difluorophenyl)-N-(4-phenyl-1,3-oxazol-2-yl)acetamide
CID 154796137
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
4-phenyl-N-(4-phenyl-1,3-oxazol-2-yl)-1H-pyrazole-5-carboxamide
CID 56931051
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232
2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 119223590
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid (CID 139505816) is (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid is CCC(CC)C(=O)N[C@@H](CNc1nc(-c2ccccc2)co1)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid?
The InChIKey is QTMBVHBTPBYZRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-12(4-2)16(22)20-14(17(23)24)10-19-18-21-15(11-25-18)13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid?
(2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbutanoylamino)-3-[(4-phenyl-1,3-oxazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 139505816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).