(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid

C14H20N2O4 — CID 119194301

IUPAC(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1noc2c1CCCC2)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-8(2)11(14(18)19)15-13(17)12-9-6-4-5-7-10(9)20-16-12/h8,11H,3-7H2,1-2H3,(H,15,17)(H,18,19)/t8-,11-/m0/s1
InChIKeyRSOLHDIVFDRVNV-KWQFWETISA-N
MW280.32 g/mol
LogP1.78
Rot. Bonds5

About (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid

(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid (PubChem CID 119194301) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
PubChem CID119194301
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1noc2c1CCCC2)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-8(2)11(14(18)19)15-13(17)12-9-6-4-5-7-10(9)20-16-12/h8,11H,3-7H2,1-2H3,(H,15,17)(H,18,19)/t8-,11-/m0/s1
InChIKeyRSOLHDIVFDRVNV-KWQFWETISA-N
XLogP1.78
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
N-(1-amino-4,4-dimethyl-2-oxopentan-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 145466606
N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 59160033
4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid
CID 119196623
3-methyl-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 43209831
3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid
CID 119207578
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96550308
N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 99607238
3-methyl-2-[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 119212226
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
(2S)-3-methyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]pentanoic acid
CID 61174671
N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3245435

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid (CID 119194301) is (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1noc2c1CCCC2)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid?
The InChIKey is RSOLHDIVFDRVNV-KWQFWETISA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-8(2)11(14(18)19)15-13(17)12-9-6-4-5-7-10(9)20-16-12/h8,11H,3-7H2,1-2H3,(H,15,17)(H,18,19)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid is sourced from PubChem (CID 119194301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).