(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid

C13H16N2O2 — CID 120964660

IUPAC(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-3-9(2)12(13(16)17)15-11-6-4-10(8-14)5-7-11/h4-7,9,12,15H,3H2,1-2H3,(H,16,17)/t9-,12-/m0/s1
InChIKeySVIOEVHIPZCGKL-CABZTGNLSA-N
MW232.28 g/mol
LogP2.47
Rot. Bonds5

About (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid

(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid (PubChem CID 120964660) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
PubChem CID120964660
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-3-9(2)12(13(16)17)15-11-6-4-10(8-14)5-7-11/h4-7,9,12,15H,3H2,1-2H3,(H,16,17)/t9-,12-/m0/s1
InChIKeySVIOEVHIPZCGKL-CABZTGNLSA-N
XLogP2.47
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid
CID 120964633
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate
CID 78771684
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 2523193
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
2-(4-cyanophenoxy)-3-hydroxypentanoic acid
CID 18408234
(2S,3S)-3-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964592

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid (CID 120964660) is (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid is CC[C@H](C)[C@H](Nc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid?
The InChIKey is SVIOEVHIPZCGKL-CABZTGNLSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-9(2)12(13(16)17)15-11-6-4-10(8-14)5-7-11/h4-7,9,12,15H,3H2,1-2H3,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid?
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid is sourced from PubChem (CID 120964660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).