(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid

C18H22N2O5 — CID 58632916

IUPAC(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cc(-c2ccccc2)on1)C(=O)O)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11(2)8-14(17(21)22)19-15(18(23)24)9-13-10-16(25-20-13)12-6-4-3-5-7-12/h3-7,10-11,14-15,19H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyUWXAFBGBMABULE-GJZGRUSLSA-N
MW346.38 g/mol
LogP2.43
Rot. Bonds9

About (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 58632916) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
PubChem CID58632916
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cc(-c2ccccc2)on1)C(=O)O)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11(2)8-14(17(21)22)19-15(18(23)24)9-13-10-16(25-20-13)12-6-4-3-5-7-12/h3-7,10-11,14-15,19H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyUWXAFBGBMABULE-GJZGRUSLSA-N
XLogP2.43
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 22144095
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632923
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029
3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid
CID 105353847
(2R)-4-methyl-2-[(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
CID 119364265
N-butan-2-yl-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 16878276
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 59100926
(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
CID 58632820
3-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]propanoic acid
CID 60988202
2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-ol
CID 113244583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid (CID 58632916) is (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cc(-c2ccccc2)on1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is UWXAFBGBMABULE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(2)8-14(17(21)22)19-15(18(23)24)9-13-10-16(25-20-13)12-6-4-3-5-7-12/h3-7,10-11,14-15,19H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 346.38 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58632916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).