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

C13H15BrN2O2 — CID 122050341

IUPAC(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(C#N)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-3-8(2)12(13(17)18)16-11-5-4-9(7-15)6-10(11)14/h4-6,8,12,16H,3H2,1-2H3,(H,17,18)/t8-,12-/m0/s1
InChIKeySFXKCCRNSJQAAS-UFBFGSQYSA-N
MW311.18 g/mol
LogP3.23
Rot. Bonds5

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

(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid (PubChem CID 122050341) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
PubChem CID122050341
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(C#N)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-3-8(2)12(13(17)18)16-11-5-4-9(7-15)6-10(11)14/h4-6,8,12,16H,3H2,1-2H3,(H,17,18)/t8-,12-/m0/s1
InChIKeySFXKCCRNSJQAAS-UFBFGSQYSA-N
XLogP3.23
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
3-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82798127
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid
CID 120964633

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid (CID 122050341) is (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid is CC[C@H](C)[C@H](Nc1ccc(C#N)cc1Br)C(=O)O.
What is the InChIKey of (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid?
The InChIKey is SFXKCCRNSJQAAS-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-8(2)12(13(17)18)16-11-5-4-9(7-15)6-10(11)14/h4-6,8,12,16H,3H2,1-2H3,(H,17,18)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid?
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid has a molecular weight of 311.18 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid is sourced from PubChem (CID 122050341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).