[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

C17H18Cl2N2O4 — CID 8848035

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C17H18Cl2N2O4/c1-4-7-20-14(22)9-25-17(24)15(10(2)3)21-16(23)12-6-5-11(18)8-13(12)19/h1,5-6,8,10,15H,7,9H2,2-3H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyHWIBYQYZIKHNAU-HNNXBMFYSA-N
MW385.25 g/mol
LogP2.04
Rot. Bonds7

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 8848035) has the molecular formula C17H18Cl2N2O4 and a molecular weight of 385.25 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
PubChem CID8848035
Molecular FormulaC17H18Cl2N2O4
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C17H18Cl2N2O4/c1-4-7-20-14(22)9-25-17(24)15(10(2)3)21-16(23)12-6-5-11(18)8-13(12)19/h1,5-6,8,10,15H,7,9H2,2-3H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyHWIBYQYZIKHNAU-HNNXBMFYSA-N
XLogP2.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
CID 8847062
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847975
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848989
2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 18230809
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55941526
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 9286346
ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881922
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (CID 8848035) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is C#CCNC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HWIBYQYZIKHNAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O4/c1-4-7-20-14(22)9-25-17(24)15(10(2)3)21-16(23)12-6-5-11(18)8-13(12)19/h1,5-6,8,10,15H,7,9H2,2-3H3,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 385.25 g/mol, XLogP of 2.04, 7 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] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8848035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).