(3S)-3-amino-3-(4-methylphenyl)propanoic acid

C10H13NO2 — CID 737976

IUPAC(3S)-3-amino-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyXPDAKEOBPKFUAH-VIFPVBQESA-N
MW179.22 g/mol
LogP1.47
Rot. Bonds3

About (3S)-3-amino-3-(4-methylphenyl)propanoic acid

(3S)-3-amino-3-(4-methylphenyl)propanoic acid (PubChem CID 737976) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-methylphenyl)propanoic acid
PubChem CID737976
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3S)-3-amino-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyXPDAKEOBPKFUAH-VIFPVBQESA-N
XLogP1.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.47
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-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(4-methylphenyl)propanoic acid (CID 737976) is (3S)-3-amino-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@@H](N)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-methylphenyl)propanoic acid?
The InChIKey is XPDAKEOBPKFUAH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-methylphenyl)propanoic acid?
(3S)-3-amino-3-(4-methylphenyl)propanoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.47, 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-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 737976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).