3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid

C16H19N3O4 — CID 22849539

IUPAC3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NCc1cc(CCC(=O)O)no1
InChIInChI=1S/C16H19N3O4/c17-14(8-11-4-2-1-3-5-11)16(22)18-10-13-9-12(19-23-13)6-7-15(20)21/h1-5,9,14H,6-8,10,17H2,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyAYUDOWCQONBRIS-AWEZNQCLSA-N
MW317.35 g/mol
LogP0.88
Rot. Bonds8

About 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid

3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid (PubChem CID 22849539) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid
PubChem CID22849539
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NCc1cc(CCC(=O)O)no1
InChIInChI=1S/C16H19N3O4/c17-14(8-11-4-2-1-3-5-11)16(22)18-10-13-9-12(19-23-13)6-7-15(20)21/h1-5,9,14H,6-8,10,17H2,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyAYUDOWCQONBRIS-AWEZNQCLSA-N
XLogP0.88
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;hydrochloride
CID 56832236
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800
2-amino-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 24706399
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
3-(5-phenyl-1,2-oxazol-3-yl)propanoic acid
CID 53414694
(2S)-2-amino-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 170910029
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-phenylpropanamide
CID 78984677
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid (CID 22849539) is 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid is N[C@@H](Cc1ccccc1)C(=O)NCc1cc(CCC(=O)O)no1.
What is the InChIKey of 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid?
The InChIKey is AYUDOWCQONBRIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-14(8-11-4-2-1-3-5-11)16(22)18-10-13-9-12(19-23-13)6-7-15(20)21/h1-5,9,14H,6-8,10,17H2,(H,18,22)(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid?
3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid has a molecular weight of 317.35 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-1,2-oxazol-3-yl]propanoic acid is sourced from PubChem (CID 22849539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).