[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate

C18H20Cl2N2O4 — CID 8847062

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2N2O4/c1-4-7-21-16(23)10-26-18(25)15(8-11(2)3)22-17(24)13-6-5-12(19)9-14(13)20/h1,5-6,9,11,15H,7-8,10H2,2-3H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyYPSQHRXZBUNCFZ-OAHLLOKOSA-N
MW399.27 g/mol
LogP2.43
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 8847062) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
PubChem CID8847062
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2N2O4/c1-4-7-21-16(23)10-26-18(25)15(8-11(2)3)22-17(24)13-6-5-12(19)9-14(13)20/h1,5-6,9,11,15H,7-8,10H2,2-3H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyYPSQHRXZBUNCFZ-OAHLLOKOSA-N
XLogP2.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 8848035
cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
CID 7169258
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255
2,4-dichloro-N-[1-[(2-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 18270630
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
2,4-dichloro-N-[1-[(4-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 42987197
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
2,4-dichloro-N-[1-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 60602985
2,4-dichloro-N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 55328495

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate (CID 8847062) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate is C#CCNC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is YPSQHRXZBUNCFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c1-4-7-21-16(23)10-26-18(25)15(8-11(2)3)22-17(24)13-6-5-12(19)9-14(13)20/h1,5-6,9,11,15H,7-8,10H2,2-3H3,(H,21,23)(H,22,24)/t15-/m1/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 399.27 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 8847062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).