(3S)-3-amino-3-phenylpropanoic acid

C9H11NO2 — CID 686704

IUPAC(3S)-3-amino-3-phenylpropanoic acid
SMILESN[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyUJOYFRCOTPUKAK-QMMMGPOBSA-N
MW165.19 g/mol
LogP1.16
Rot. Bonds3

About (3S)-3-amino-3-phenylpropanoic acid

(3S)-3-amino-3-phenylpropanoic acid (PubChem CID 686704) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (3S)-3-amino-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-phenylpropanoic acid
PubChem CID686704
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(3S)-3-amino-3-phenylpropanoic acid
SMILESN[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyUJOYFRCOTPUKAK-QMMMGPOBSA-N
XLogP1.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-amino-3-phenylpropanoic acid (CID 686704) is (3S)-3-amino-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-amino-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-amino-3-phenylpropanoic acid is N[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-3-phenylpropanoic acid?
The InChIKey is UJOYFRCOTPUKAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-phenylpropanoic acid?
(3S)-3-amino-3-phenylpropanoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-phenylpropanoic acid is sourced from PubChem (CID 686704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).