tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate

C20H29ClN2O3 — CID 174389380

IUPACtert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CC)C(CC)C(N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O3/c1-6-14(15(7-2)17(23)19(25)26-20(3,4)5)16(22)18(24)12-8-10-13(21)11-9-12/h8-11,14-16,23H,6-7,22H2,1-5H3/b23-17-/t14?,15-,16?/m0/s1
InChIKeyZWSRRHGLVKDGMG-ZTXYJMRZSA-N
MW380.92 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate

tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate (PubChem CID 174389380) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate
PubChem CID174389380
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CC)C(CC)C(N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O3/c1-6-14(15(7-2)17(23)19(25)26-20(3,4)5)16(22)18(24)12-8-10-13(21)11-9-12/h8-11,14-16,23H,6-7,22H2,1-5H3/b23-17-/t14?,15-,16?/m0/s1
InChIKeyZWSRRHGLVKDGMG-ZTXYJMRZSA-N
XLogP4.26
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
1-(4-chlorophenyl)-2-methanimidoylbutan-1-one
CID 134440530
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
CID 26526131
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
1-(4-chlorophenyl)-2-[methyl(2-methylbutan-2-yl)amino]propan-1-one
CID 63964851
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate?
The IUPAC name of tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate (CID 174389380) is tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate.
What is the SMILES notation for tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate?
The canonical SMILES for tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CC)C(CC)C(N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate?
The InChIKey is ZWSRRHGLVKDGMG-ZTXYJMRZSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-6-14(15(7-2)17(23)19(25)26-20(3,4)5)16(22)18(24)12-8-10-13(21)11-9-12/h8-11,14-16,23H,6-7,22H2,1-5H3/b23-17-/t14?,15-,16?/m0/s1.
What are the key properties of tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate?
tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate has a molecular weight of 380.92 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate is sourced from PubChem (CID 174389380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).