methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate

C14H16N2O3 — CID 134821296

IUPACmethyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1C#N)C(C)C
InChIInChI=1S/C14H16N2O3/c1-9(2)12(14(18)19-3)16-13(17)11-7-5-4-6-10(11)8-15/h4-7,9,12H,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyHDIWNOXZNJNVHS-LBPRGKRZSA-N
MW260.29 g/mol
LogP1.49
Rot. Bonds4

About methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate (PubChem CID 134821296) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate
PubChem CID134821296
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1C#N)C(C)C
InChIInChI=1S/C14H16N2O3/c1-9(2)12(14(18)19-3)16-13(17)11-7-5-4-6-10(11)8-15/h4-7,9,12H,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyHDIWNOXZNJNVHS-LBPRGKRZSA-N
XLogP1.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
methyl 2-[(5-cyano-6-methylpyridine-2-carbonyl)amino]-3-methylbutanoate
CID 43424083
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
methyl 2-[(2-fluoropyridine-3-carbonyl)amino]-3-methylbutanoate
CID 107358834
methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
CID 162966643
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568723
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880087
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate (CID 134821296) is methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccccc1C#N)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HDIWNOXZNJNVHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)12(14(18)19-3)16-13(17)11-7-5-4-6-10(11)8-15/h4-7,9,12H,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate has a molecular weight of 260.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 134821296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).