ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate

C26H34ClNO5 — CID 90036513

IUPACethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate
SMILESCCCCOC(=O)NC(CCC(C)(CO)C(=O)OCC)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H34ClNO5/c1-4-6-16-33-25(31)28-23(14-15-26(3,18-29)24(30)32-5-2)20-12-10-19(11-13-20)21-8-7-9-22(27)17-21/h7-13,17,23,29H,4-6,14-16,18H2,1-3H3,(H,28,31)
InChIKeyIIYUDOKKXKKSRL-UHFFFAOYSA-N
MW476.01 g/mol
LogP5.92
Rot. Bonds12

About ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate

ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate (PubChem CID 90036513) has the molecular formula C26H34ClNO5 and a molecular weight of 476.01 g/mol. Its IUPAC name is ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate
PubChem CID90036513
Molecular FormulaC26H34ClNO5
Molecular Weight476.01 g/mol
Exact Mass475.21
IUPAC Nameethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate
SMILESCCCCOC(=O)NC(CCC(C)(CO)C(=O)OCC)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H34ClNO5/c1-4-6-16-33-25(31)28-23(14-15-26(3,18-29)24(30)32-5-2)20-12-10-19(11-13-20)21-8-7-9-22(27)17-21/h7-13,17,23,29H,4-6,14-16,18H2,1-3H3,(H,28,31)
InChIKeyIIYUDOKKXKKSRL-UHFFFAOYSA-N
XLogP5.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 90036146
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate
CID 90206135
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 164518744
2-amino-N-[1-(3-chlorophenyl)propyl]-2-methylbutanamide
CID 79796813
ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
CID 69129442
methyl 3-[(2-aminoacetyl)amino]-3-[4-(3-chlorophenyl)phenyl]propanoate;hydrochloride
CID 18518133
1-[4-(3-chlorophenyl)phenyl]-N-methylpropan-1-amine
CID 61227636
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid
CID 159646516

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate?
The IUPAC name of ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate (CID 90036513) is ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate.
What is the SMILES notation for ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate?
The canonical SMILES for ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate is CCCCOC(=O)NC(CCC(C)(CO)C(=O)OCC)c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate?
The InChIKey is IIYUDOKKXKKSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO5/c1-4-6-16-33-25(31)28-23(14-15-26(3,18-29)24(30)32-5-2)20-12-10-19(11-13-20)21-8-7-9-22(27)17-21/h7-13,17,23,29H,4-6,14-16,18H2,1-3H3,(H,28,31).
What are the key properties of ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate?
ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate has a molecular weight of 476.01 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate is sourced from PubChem (CID 90036513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).