(2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid

C15H16N2O5 — CID 91636881

IUPAC(2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16N2O5/c18-13(7-6-11-9-14(19)17-22-11)16-12(15(20)21)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyJMCHEIMOXLTYDU-LBPRGKRZSA-N
MW304.30 g/mol
LogP0.71
Rot. Bonds7

About (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid

(2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 91636881) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID91636881
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16N2O5/c18-13(7-6-11-9-14(19)17-22-11)16-12(15(20)21)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyJMCHEIMOXLTYDU-LBPRGKRZSA-N
XLogP0.71
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid (CID 91636881) is (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid is O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is JMCHEIMOXLTYDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-13(7-6-11-9-14(19)17-22-11)16-12(15(20)21)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 304.30 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 91636881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).