propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

C17H22ClNO5 — CID 139836665

IUPACpropyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCCCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO5/c1-5-10-23-15(21)13(19-16(22)24-17(2,3)4)14(20)11-6-8-12(18)9-7-11/h6-9,13H,5,10H2,1-4H3,(H,19,22)
InChIKeyFTSURBPSZGRYJQ-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.37
Rot. Bonds6

About propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (PubChem CID 139836665) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.

Molecular Properties

Compound Namepropyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
PubChem CID139836665
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Namepropyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCCCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO5/c1-5-10-23-15(21)13(19-16(22)24-17(2,3)4)14(20)11-6-8-12(18)9-7-11/h6-9,13H,5,10H2,1-4H3,(H,19,22)
InChIKeyFTSURBPSZGRYJQ-UHFFFAOYSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-4-chloro-D-phenylalanine
CID 7018791
1,1-Dimethylethyl N-[1-(4-chlorobenzoyl)-2-methylpropyl]carbamate
CID 70684697
DL-Valine, N-(3-(4-chlorophenyl)-3-oxopropyl)-, ethyl ester, hydrochloride
CID 24847655
[2-Oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2433422
2-(4-chlorophenyl)-2-oxoethyl N-acetylphenylalaninate
CID 2914451
Alanine, N-(p-chlorobenzoyl)-3-phenyl-, ethyl ester
CID 208993
Alanine, 3-(p-chlorophenyl)-N-((2-methylpropoxy)carbonyl)-, monosodium salt, DL-
CID 23684812
2-(((Tert-butoxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid
CID 4164897
2-(4-chlorophenyl)-2-oxoethyl N-(phenylacetyl)glycinate
CID 1620397
2-(4-chlorophenyl)-2-oxoethyl N-[(4-methylcyclohexyl)carbonyl]leucinate
CID 4213277
ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135054475
ethyl (2S,3S)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135061873

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The IUPAC name of propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (CID 139836665) is propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.
What is the SMILES notation for propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The canonical SMILES for propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is CCCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The InChIKey is FTSURBPSZGRYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-5-10-23-15(21)13(19-16(22)24-17(2,3)4)14(20)11-6-8-12(18)9-7-11/h6-9,13H,5,10H2,1-4H3,(H,19,22).
What are the key properties of propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate has a molecular weight of 355.82 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is sourced from PubChem (CID 139836665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).