2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine

C30H56N2O2 — CID 175229731

IUPAC2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine
SMILESCCCCCCCCCCCCCCCCC(N)C(C)(C)C.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H45N.C9H11NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2,3)4;10-8(9(11)12)6-7-4-2-1-3-5-7/h20H,5-19,22H2,1-4H3;1-5,8H,6,10H2,(H,11,12)
InChIKeyRBGHVBQOKYUFDT-UHFFFAOYSA-N
MW476.79 g/mol
LogP7.87
Rot. Bonds18

About 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine

2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine (PubChem CID 175229731) has the molecular formula C30H56N2O2 and a molecular weight of 476.79 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine
PubChem CID175229731
Molecular FormulaC30H56N2O2
Molecular Weight476.79 g/mol
Exact Mass476.43
IUPAC Name2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine
SMILESCCCCCCCCCCCCCCCCC(N)C(C)(C)C.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H45N.C9H11NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2,3)4;10-8(9(11)12)6-7-4-2-1-3-5-7/h20H,5-19,22H2,1-4H3;1-5,8H,6,10H2,(H,11,12)
InChIKeyRBGHVBQOKYUFDT-UHFFFAOYSA-N
XLogP7.87
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
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CID 122423651

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine?
The IUPAC name of 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine (CID 175229731) is 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine is CCCCCCCCCCCCCCCCC(N)C(C)(C)C.NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine?
The InChIKey is RBGHVBQOKYUFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N.C9H11NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2,3)4;10-8(9(11)12)6-7-4-2-1-3-5-7/h20H,5-19,22H2,1-4H3;1-5,8H,6,10H2,(H,11,12).
What are the key properties of 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine?
2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine has a molecular weight of 476.79 g/mol, XLogP of 7.87, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine is sourced from PubChem (CID 175229731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).