4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid

C13H17NO4 — CID 67799293

IUPAC4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
SMILESC[C@H](NCCC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)14-8-7-11(13(17)18)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18)/t9-,11?/m0/s1
InChIKeyXTXSEXQFLUGCTF-FTNKSUMCSA-N
MW251.28 g/mol
LogP1.31
Rot. Bonds7

About 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid

4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid (PubChem CID 67799293) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
PubChem CID67799293
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
SMILESC[C@H](NCCC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)14-8-7-11(13(17)18)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18)/t9-,11?/m0/s1
InChIKeyXTXSEXQFLUGCTF-FTNKSUMCSA-N
XLogP1.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
CID 70072802
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
7-methyl-2-phenyloctanoic acid
CID 83162771
5-hydroxy-2-phenylpentanoic acid
CID 79006638
2-[(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60885846
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
4-(2,2-dichloroethylamino)-2-phenylbutanoic acid
CID 67280218
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
(2R)-2-(3-methylbutylamino)propanoic acid
CID 20848021
2-(3-methylbutylamino)propanoic acid
CID 16769163
(2S)-2-[(2-amino-2-phenylethyl)amino]propanoic acid
CID 70585968

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid?
The IUPAC name of 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid (CID 67799293) is 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid is C[C@H](NCCC(C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid?
The InChIKey is XTXSEXQFLUGCTF-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(12(15)16)14-8-7-11(13(17)18)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18)/t9-,11?/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid?
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid is sourced from PubChem (CID 67799293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).