ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate

C17H22ClNO4 — CID 162242114

IUPACethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCC(=O)C[C@@H](C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-3-23-17(22)10-16(21)19-11-15(20)9-12(2)8-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyZWVNXODPGKXAQW-LBPRGKRZSA-N
MW339.82 g/mol
LogP2.55
Rot. Bonds9

About ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate

ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate (PubChem CID 162242114) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate
PubChem CID162242114
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nameethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCC(=O)C[C@@H](C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-3-23-17(22)10-16(21)19-11-15(20)9-12(2)8-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyZWVNXODPGKXAQW-LBPRGKRZSA-N
XLogP2.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methylpentanoate
CID 11417458
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
4-(4-chlorophenyl)-N-methoxy-N,3-dimethylbutanamide
CID 158982975
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]-2-oxopropanoate
CID 165091165
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 2857117
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
(4-chlorophenyl)methyl 3-methylpentanoate
CID 102077326
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate (CID 162242114) is ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NCC(=O)C[C@@H](C)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate?
The InChIKey is ZWVNXODPGKXAQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-3-23-17(22)10-16(21)19-11-15(20)9-12(2)8-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate?
ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate has a molecular weight of 339.82 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4S)-5-(4-chlorophenyl)-4-methyl-2-oxopentyl]amino]-3-oxopropanoate is sourced from PubChem (CID 162242114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).