2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine

C21H38N2O2 — CID 139484362

IUPAC2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
SMILESCCCCN(CCCC)CCCC.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H27N.C9H11NO2/c1-4-7-10-13(11-8-5-2)12-9-6-3;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-12H2,1-3H3;1-5,8H,6,10H2,(H,11,12)
InChIKeyRRZKQJAGUMUWQS-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.33
Rot. Bonds12

About 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine

2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine (PubChem CID 139484362) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
PubChem CID139484362
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
SMILESCCCCN(CCCC)CCCC.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H27N.C9H11NO2/c1-4-7-10-13(11-8-5-2)12-9-6-3;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-12H2,1-3H3;1-5,8H,6,10H2,(H,11,12)
InChIKeyRRZKQJAGUMUWQS-UHFFFAOYSA-N
XLogP4.33
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-amino-3-phenylpropanoic acid;1-chlorobutane
CID 174528725
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine?
The IUPAC name of 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine (CID 139484362) is 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine is CCCCN(CCCC)CCCC.NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine?
The InChIKey is RRZKQJAGUMUWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C9H11NO2/c1-4-7-10-13(11-8-5-2)12-9-6-3;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-12H2,1-3H3;1-5,8H,6,10H2,(H,11,12).
What are the key properties of 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine?
2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine has a molecular weight of 350.55 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine is sourced from PubChem (CID 139484362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).