(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid

C16H20N2O4 — CID 120614345

IUPAC(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-2-3-6-12(16(20)21)17-14(19)9-10-15-18-11-7-4-5-8-13(11)22-15/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyKWFJGUPJHPXSRN-LBPRGKRZSA-N
MW304.35 g/mol
LogP2.52
Rot. Bonds8

About (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid

(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid (PubChem CID 120614345) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
PubChem CID120614345
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-2-3-6-12(16(20)21)17-14(19)9-10-15-18-11-7-4-5-8-13(11)22-15/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyKWFJGUPJHPXSRN-LBPRGKRZSA-N
XLogP2.52
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
CID 119238117
2-(1,3-benzoxazol-2-ylamino)hexanoic acid
CID 54895714
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201127
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-cyclopropylacetic acid
CID 119213480
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]hexanoic acid
CID 43469726
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 100510503
2-pentyl-1,3-benzoxazole
CID 23425
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201844
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
N-[3-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]propyl]-N-methylpentanamide
CID 166370199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid (CID 120614345) is (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid?
The InChIKey is KWFJGUPJHPXSRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-3-6-12(16(20)21)17-14(19)9-10-15-18-11-7-4-5-8-13(11)22-15/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid?
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid has a molecular weight of 304.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120614345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).