2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid

C18H20N2O4 — CID 67916624

IUPAC2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid
SMILESNC(C(=O)O)C(CN[C@H](C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O4/c19-15(17(21)22)14(12-7-3-1-4-8-12)11-20-16(18(23)24)13-9-5-2-6-10-13/h1-10,14-16,20H,11,19H2,(H,21,22)(H,23,24)/t14?,15?,16-/m0/s1
InChIKeyJQGFOIXVKSZNJX-GPANFISMSA-N
MW328.37 g/mol
LogP1.60
Rot. Bonds8

About 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid

2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid (PubChem CID 67916624) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid
PubChem CID67916624
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid
SMILESNC(C(=O)O)C(CN[C@H](C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O4/c19-15(17(21)22)14(12-7-3-1-4-8-12)11-20-16(18(23)24)13-9-5-2-6-10-13/h1-10,14-16,20H,11,19H2,(H,21,22)(H,23,24)/t14?,15?,16-/m0/s1
InChIKeyJQGFOIXVKSZNJX-GPANFISMSA-N
XLogP1.60
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743
(2S)-2-(2-ethylbutylamino)-2-phenylacetic acid
CID 122038582
2-(2-fluoroethylamino)-2-phenylacetic acid
CID 80695440
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
(2R)-2-phenyl-2-(phosphonomethylamino)acetic acid
CID 10610342
2-[(2-ethylphenyl)methylamino]-2-phenylacetic acid
CID 62392789
2-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-phenylacetic acid
CID 81411047
(2S)-2-[[4-(aminomethyl)phenyl]methylamino]-2-phenylacetic acid
CID 68782379
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetic acid
CID 62110373
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid?
The IUPAC name of 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid (CID 67916624) is 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid.
What is the SMILES notation for 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid?
The canonical SMILES for 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid is NC(C(=O)O)C(CN[C@H](C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid?
The InChIKey is JQGFOIXVKSZNJX-GPANFISMSA-N. The full InChI is InChI=1S/C18H20N2O4/c19-15(17(21)22)14(12-7-3-1-4-8-12)11-20-16(18(23)24)13-9-5-2-6-10-13/h1-10,14-16,20H,11,19H2,(H,21,22)(H,23,24)/t14?,15?,16-/m0/s1.
What are the key properties of 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid?
2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid has a molecular weight of 328.37 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(S)-carboxy(phenyl)methyl]amino]-3-phenylbutanoic acid is sourced from PubChem (CID 67916624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).