(2S)-2-(butylamino)-3-phenylpropanoic acid

C13H19NO2 — CID 11117604

IUPAC(2S)-2-(butylamino)-3-phenylpropanoic acid
SMILESCCCCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyXJUJRXBTMCGHTA-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.07
Rot. Bonds7

About (2S)-2-(butylamino)-3-phenylpropanoic acid

(2S)-2-(butylamino)-3-phenylpropanoic acid (PubChem CID 11117604) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-2-(butylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylamino)-3-phenylpropanoic acid
PubChem CID11117604
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-2-(butylamino)-3-phenylpropanoic acid
SMILESCCCCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyXJUJRXBTMCGHTA-LBPRGKRZSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(butylamino)-3-phenylpropanoic acid (CID 11117604) is (2S)-2-(butylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(butylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(butylamino)-3-phenylpropanoic acid is CCCCN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(butylamino)-3-phenylpropanoic acid?
The InChIKey is XJUJRXBTMCGHTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(butylamino)-3-phenylpropanoic acid?
(2S)-2-(butylamino)-3-phenylpropanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 11117604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).