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

C27H45NO3 — CID 6710071

IUPAC(2S)-2-(octadecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1
InChIKeyPHZQULSGYVCYNC-VWLOTQADSA-N
MW431.66 g/mol
LogP7.06
Rot. Bonds20

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

(2S)-2-(octadecanoylamino)-3-phenylpropanoic acid (PubChem CID 6710071) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(octadecanoylamino)-3-phenylpropanoic acid
PubChem CID6710071
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name(2S)-2-(octadecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1
InChIKeyPHZQULSGYVCYNC-VWLOTQADSA-N
XLogP7.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.06
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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Related Compounds

L-Phenylalanine
CID 6140
Aspartame
CID 134601
Lisinopril
CID 5362119
Enalaprilat
CID 5462501
Ubenimex
CID 72172
Phenylacetylglutamine
CID 92258
Dl-Phenylalanine
CID 994
D-Phenylalanine
CID 71567
N-Acetyl-L-phenylalanine
CID 74839
Nateglinide
CID 5311309
Phenylacetylglycine
CID 68144
Phenylpropionylglycine
CID 152323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid (CID 6710071) is (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid?
The InChIKey is PHZQULSGYVCYNC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid?
(2S)-2-(octadecanoylamino)-3-phenylpropanoic acid has a molecular weight of 431.66 g/mol, XLogP of 7.06, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(octadecanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 6710071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).