(2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid

C13H19NO3 — CID 10728575

IUPAC(2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
SMILESC[C@H](OCc1ccccc1)[C@@H](C(=O)O)[C@@H](C)N
InChIInChI=1S/C13H19NO3/c1-9(14)12(13(15)16)10(2)17-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8,14H2,1-2H3,(H,15,16)/t9-,10+,12+/m1/s1
InChIKeyCXIQEFJARCFTGJ-SCVCMEIPSA-N
MW237.30 g/mol
LogP1.64
Rot. Bonds6

About (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid

(2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid (PubChem CID 10728575) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
PubChem CID10728575
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
SMILESC[C@H](OCc1ccccc1)[C@@H](C(=O)O)[C@@H](C)N
InChIInChI=1S/C13H19NO3/c1-9(14)12(13(15)16)10(2)17-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8,14H2,1-2H3,(H,15,16)/t9-,10+,12+/m1/s1
InChIKeyCXIQEFJARCFTGJ-SCVCMEIPSA-N
XLogP1.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

O-benzyl-L-serine
CID 78457
DL-Tboa
CID 5311218
4-(Phenylmethyl) hydrogen L-aspartate
CID 101186
2-Amino-3-phenylmethoxybutanedioic acid
CID 4133412
(2S,3R)-2-amino-3-(benzyloxy)butanoic acid
CID 6951054
benzyl (2S)-2-amino-3-methylbutanoate
CID 6950584
O-Benzyl-D-serine
CID 112114
(3R)-3-amino-4-(benzyloxy)-4-oxobutanoic acid
CID 6995008
H-Ser(Bzl)-Ome,hcL
CID 44630138
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
CID 14205264
(2S,4S)-4-(Benzyloxymethyl)glutamic Acid
CID 24905652
O-(Phenylmethyl)serine
CID 4573

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid?
The IUPAC name of (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid (CID 10728575) is (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid?
The canonical SMILES for (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid is C[C@H](OCc1ccccc1)[C@@H](C(=O)O)[C@@H](C)N.
What is the InChIKey of (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid?
The InChIKey is CXIQEFJARCFTGJ-SCVCMEIPSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(14)12(13(15)16)10(2)17-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8,14H2,1-2H3,(H,15,16)/t9-,10+,12+/m1/s1.
What are the key properties of (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid?
(2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 10728575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).