(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid

C15H18N2O4 — CID 107563790

IUPAC(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)C(C)Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-6-12(15(19)20)17-14(18)10(2)21-13-8-5-4-7-11(13)9-16/h4-5,7-8,10,12H,3,6H2,1-2H3,(H,17,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyVVHBHKCQNXHOPF-KFJBMODSSA-N
MW290.32 g/mol
LogP1.70
Rot. Bonds7

About (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid

(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid (PubChem CID 107563790) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
PubChem CID107563790
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)C(C)Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-6-12(15(19)20)17-14(18)10(2)21-13-8-5-4-7-11(13)9-16/h4-5,7-8,10,12H,3,6H2,1-2H3,(H,17,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyVVHBHKCQNXHOPF-KFJBMODSSA-N
XLogP1.70
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-cyanophenoxy)propanoylamino]butanoic acid
CID 43469183
2-[2-(2-cyanophenoxy)propanoylamino]-4-methoxybutanoic acid
CID 120701997
(2R)-2-[2-(2-fluorophenoxy)propanoylamino]pentanoic acid
CID 107563253
2-(2-cyanophenoxy)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 46525689
2-[2-(2-chlorophenoxy)propanoylamino]hexanoic acid
CID 43469679
2-(2-cyanophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030552
3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120540584
ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate
CID 37002364
2-(2-cyanophenoxy)-N',N'-diphenylpropanehydrazide
CID 46597620
(2R)-2-(2-ethylphenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 92684665
(2S)-2-(2-ethylphenoxy)-N-[(2R)-pentan-2-yl]propanamide
CID 92684666
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid (CID 107563790) is (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid is CCC[C@H](NC(=O)C(C)Oc1ccccc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid?
The InChIKey is VVHBHKCQNXHOPF-KFJBMODSSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-6-12(15(19)20)17-14(18)10(2)21-13-8-5-4-7-11(13)9-16/h4-5,7-8,10,12H,3,6H2,1-2H3,(H,17,18)(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid?
(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 107563790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).