5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid

C17H20N2O5 — CID 91758156

IUPAC5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@H](NC(=O)OCc2ccccc2)C(C)C)nc1C(=O)O
InChIInChI=1S/C17H20N2O5/c1-10(2)13(15-18-14(16(20)21)11(3)24-15)19-17(22)23-9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyNEXGTNKMMOBTFW-CYBMUJFWSA-N
MW332.36 g/mol
LogP3.30
Rot. Bonds6

About 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid

5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 91758156) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
PubChem CID91758156
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@H](NC(=O)OCc2ccccc2)C(C)C)nc1C(=O)O
InChIInChI=1S/C17H20N2O5/c1-10(2)13(15-18-14(16(20)21)11(3)24-15)19-17(22)23-9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyNEXGTNKMMOBTFW-CYBMUJFWSA-N
XLogP3.30
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S)-2-methyl-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propyl]carbamate
CID 504615
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]furan-2-carboxylic acid
CID 11701995
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate
CID 134421164
2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
CID 118184175
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid (CID 91758156) is 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid is Cc1oc([C@H](NC(=O)OCc2ccccc2)C(C)C)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is NEXGTNKMMOBTFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-10(2)13(15-18-14(16(20)21)11(3)24-15)19-17(22)23-9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1.
What are the key properties of 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid?
5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 91758156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).