(3S)-3-acetamido-3-phenylpentanoic acid

C13H17NO3 — CID 66920365

IUPAC(3S)-3-acetamido-3-phenylpentanoic acid
SMILESCC[C@@](CC(=O)O)(NC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-13(9-12(16)17,14-10(2)15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17)/t13-/m0/s1
InChIKeyQIULLZJAYWLVEP-ZDUSSCGKSA-N
MW235.28 g/mol
LogP1.90
Rot. Bonds5

About (3S)-3-acetamido-3-phenylpentanoic acid

(3S)-3-acetamido-3-phenylpentanoic acid (PubChem CID 66920365) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3S)-3-acetamido-3-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-phenylpentanoic acid
PubChem CID66920365
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3S)-3-acetamido-3-phenylpentanoic acid
SMILESCC[C@@](CC(=O)O)(NC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-13(9-12(16)17,14-10(2)15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17)/t13-/m0/s1
InChIKeyQIULLZJAYWLVEP-ZDUSSCGKSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Acetamido-3-phenylpropanoic acid
CID 3480882
(2S)-2-amino-2-phenylpropanoic acid
CID 853461
3-Phenyl-3-phenylacetylamino-propionic acid
CID 3102733
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
2-Amino-2-phenylpropanoic acid
CID 31722
2-Amino-2-phenylbutyric acid
CID 89317
3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294
(R)-2-phenyl-alanine
CID 853460
5-(Tert-butylamino)-5-oxo-3-phenylpentanoic acid
CID 3580533
3-(4-Tert-butylphenyl)-3-[(phenylacetyl)amino]propanoic acid
CID 4042191
3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-phenylpentanoic acid?
The IUPAC name of (3S)-3-acetamido-3-phenylpentanoic acid (CID 66920365) is (3S)-3-acetamido-3-phenylpentanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-phenylpentanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-phenylpentanoic acid is CC[C@@](CC(=O)O)(NC(C)=O)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-3-phenylpentanoic acid?
The InChIKey is QIULLZJAYWLVEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-13(9-12(16)17,14-10(2)15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-phenylpentanoic acid?
(3S)-3-acetamido-3-phenylpentanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-phenylpentanoic acid is sourced from PubChem (CID 66920365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).