[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

C16H19ClN2O3 — CID 7648864

IUPAC[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C#N
InChIInChI=1S/C16H19ClN2O3/c1-10(2)8-14(16(21)22-11(3)9-18)19-15(20)12-4-6-13(17)7-5-12/h4-7,10-11,14H,8H2,1-3H3,(H,19,20)/t11-,14+/m1/s1
InChIKeyCSZXQQASWBQIDQ-RISCZKNCSA-N
MW322.79 g/mol
LogP2.94
Rot. Bonds6

About [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 7648864) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
PubChem CID7648864
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C#N
InChIInChI=1S/C16H19ClN2O3/c1-10(2)8-14(16(21)22-11(3)9-18)19-15(20)12-4-6-13(17)7-5-12/h4-7,10-11,14H,8H2,1-3H3,(H,19,20)/t11-,14+/m1/s1
InChIKeyCSZXQQASWBQIDQ-RISCZKNCSA-N
XLogP2.94
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648874
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648880
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
[2-(methylcarbamoylamino)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351586
(2-acetamido-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2128639
(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351617
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648812
4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 9260032
[(1S)-1-cyanoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982728
4-chloro-N-[(2R)-1-(3-methoxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 35513680

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (CID 7648864) is [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C#N.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is CSZXQQASWBQIDQ-RISCZKNCSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-10(2)8-14(16(21)22-11(3)9-18)19-15(20)12-4-6-13(17)7-5-12/h4-7,10-11,14H,8H2,1-3H3,(H,19,20)/t11-,14+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 322.79 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 7648864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).