(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid

C12H15NO4 — CID 11218609

IUPAC(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c13-10(12(16)17)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyVTOGLVSBYYMMEY-UWVGGRQHSA-N
MW237.25 g/mol
LogP0.73
Rot. Bonds6

About (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid

(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid (PubChem CID 11218609) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
PubChem CID11218609
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c13-10(12(16)17)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyVTOGLVSBYYMMEY-UWVGGRQHSA-N
XLogP0.73
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 58900334
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
3-amino-2-hydroxy-5-phenylpentanoic acid
CID 22182665
4-phenyl-2-tritylbutanoic acid
CID 174300549
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
2-amino-3-benzyl-4-hydroxypent-4-enoic acid
CID 143364483
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
2-methyl-4-phenylbutanoic acid
CID 66896591
2-(2-phenylethyl)propanediamide
CID 66660020

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid (CID 11218609) is (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid is N[C@H](C(=O)O)[C@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid?
The InChIKey is VTOGLVSBYYMMEY-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H15NO4/c13-10(12(16)17)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid?
(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid has a molecular weight of 237.25 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid is sourced from PubChem (CID 11218609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).