cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate

C15H16Cl2N2O3 — CID 7169258

IUPACcyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC#N
InChIInChI=1S/C15H16Cl2N2O3/c1-9(2)7-13(15(21)22-6-5-18)19-14(20)11-4-3-10(16)8-12(11)17/h3-4,8-9,13H,6-7H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeySPXJTPNONYVSMH-ZDUSSCGKSA-N
MW343.21 g/mol
LogP3.20
Rot. Bonds6

About cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate

cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 7169258) has the molecular formula C15H16Cl2N2O3 and a molecular weight of 343.21 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
PubChem CID7169258
Molecular FormulaC15H16Cl2N2O3
Molecular Weight343.21 g/mol
Exact Mass342.05
IUPAC Namecyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC#N
InChIInChI=1S/C15H16Cl2N2O3/c1-9(2)7-13(15(21)22-6-5-18)19-14(20)11-4-3-10(16)8-12(11)17/h3-4,8-9,13H,6-7H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeySPXJTPNONYVSMH-ZDUSSCGKSA-N
XLogP3.20
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
CID 8847062
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255
2,4-dichloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52510980
2,4-dichloro-N-[(2S)-1-(3-hydroxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 98001708
2,4-dichloro-N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52990853
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
2,4-dichloro-N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 18205011
2,4-dichloro-N-[1-[(2-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 18270630
2,4-dichloro-N-[1-[(4-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 42987197
2,4-dichloro-N-[1-(3-methoxyanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43001585

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate (CID 7169258) is cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is SPXJTPNONYVSMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3/c1-9(2)7-13(15(21)22-6-5-18)19-14(20)11-4-3-10(16)8-12(11)17/h3-4,8-9,13H,6-7H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 343.21 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 7169258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).