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

C13H14N2O4 — CID 119238117

IUPAC(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-8(13(17)18)14-11(16)6-7-12-15-9-4-2-3-5-10(9)19-12/h2-5,8H,6-7H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyAKWQLAISTCUKAA-QMMMGPOBSA-N
MW262.26 g/mol
LogP1.35
Rot. Bonds5

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

(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid (PubChem CID 119238117) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
PubChem CID119238117
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-8(13(17)18)14-11(16)6-7-12-15-9-4-2-3-5-10(9)19-12/h2-5,8H,6-7H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyAKWQLAISTCUKAA-QMMMGPOBSA-N
XLogP1.35
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
CID 120614345
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-cyclopropylacetic acid
CID 119213480
3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 100510503
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201127
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201844
3-(1,3-benzoxazol-2-yl)-N-(2-fluorophenyl)propanamide
CID 9403814
(2R)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119244349
(2S)-2-(3-quinolin-4-ylpropanoylamino)propanoic acid
CID 119943149
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]benzamide
CID 9404315
3-(1,3-benzoxazol-2-yl)-N'-[2-(2-fluorophenyl)sulfanylacetyl]propanehydrazide
CID 9428837
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid (CID 119238117) is (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid is C[C@H](NC(=O)CCc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid?
The InChIKey is AKWQLAISTCUKAA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(13(17)18)14-11(16)6-7-12-15-9-4-2-3-5-10(9)19-12/h2-5,8H,6-7H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid?
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.35, 5 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]propanoic acid is sourced from PubChem (CID 119238117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).