(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid

C15H18N2O4 — CID 61136472

IUPAC(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H18N2O4/c1-9(2)13(15(19)20)17-14(18)10(3)21-12-6-4-11(8-16)5-7-12/h4-7,9-10,13H,1-3H3,(H,17,18)(H,19,20)/t10?,13-/m0/s1
InChIKeyHNRJLDZHLDJHNC-HQVZTVAUSA-N
MW290.32 g/mol
LogP1.55
Rot. Bonds6

About (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid

(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 61136472) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID61136472
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H18N2O4/c1-9(2)13(15(19)20)17-14(18)10(3)21-12-6-4-11(8-16)5-7-12/h4-7,9-10,13H,1-3H3,(H,17,18)(H,19,20)/t10?,13-/m0/s1
InChIKeyHNRJLDZHLDJHNC-HQVZTVAUSA-N
XLogP1.55
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanophenoxy)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315312
(2R)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921464
(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921466
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
2-[4-(4-cyanophenyl)phenoxy]-N-propan-2-ylpropanamide
CID 51183672
methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate
CID 78771684
2-(4-cyanophenoxy)-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 104981500
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833675
3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167287
2-(4-cyanophenoxy)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 110931128
4-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid (CID 61136472) is (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid is CC(Oc1ccc(C#N)cc1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is HNRJLDZHLDJHNC-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(2)13(15(19)20)17-14(18)10(3)21-12-6-4-11(8-16)5-7-12/h4-7,9-10,13H,1-3H3,(H,17,18)(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61136472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).