2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid

C13H16N2O3 — CID 114265510

IUPAC2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid
SMILESCCCC(C)(Nc1noc2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-3-8-13(2,12(16)17)14-11-9-6-4-5-7-10(9)18-15-11/h4-7H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDNTYKVAPTKHKSE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.88
Rot. Bonds5

About 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid

2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid (PubChem CID 114265510) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid
PubChem CID114265510
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid
SMILESCCCC(C)(Nc1noc2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-3-8-13(2,12(16)17)14-11-9-6-4-5-7-10(9)18-15-11/h4-7H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDNTYKVAPTKHKSE-UHFFFAOYSA-N
XLogP2.88
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(phthalazin-1-ylamino)pentanoic acid
CID 43619317
2-anilino-2-methylpentanoic acid
CID 60992039
2-(1,2-benzoxazol-3-ylamino)-2,3-dimethylbutanamide
CID 112738273
N-(1,2-benzoxazol-3-yl)propane-1-sulfonamide
CID 175392982
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
2-(2-ethylanilino)-2-methylpentanoic acid
CID 114992150
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
N-(1,2-benzoxazol-3-yl)-2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 169215787
2-(1,2-benzoxazol-3-yl)-N-(2-methylbutan-2-yl)acetamide
CID 46554827
2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)pentanoic acid
CID 43619422
2-[(6-cyano-2-pyridinyl)amino]-2-methylpentanoic acid
CID 64590334
4-(1,2-benzoxazol-3-ylamino)butanal
CID 18378943

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid (CID 114265510) is 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid is CCCC(C)(Nc1noc2ccccc12)C(=O)O.
What is the InChIKey of 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid?
The InChIKey is DNTYKVAPTKHKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-8-13(2,12(16)17)14-11-9-6-4-5-7-10(9)18-15-11/h4-7H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid?
2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid is sourced from PubChem (CID 114265510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).