methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate

C22H25Cl2NO4 — CID 175380106

IUPACmethyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)OC(Cc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H25Cl2NO4/c1-14(2)10-19(21(26)28-3)25-22(27)29-20(16-7-5-9-18(24)13-16)12-15-6-4-8-17(23)11-15/h4-9,11,13-14,19-20H,10,12H2,1-3H3,(H,25,27)
InChIKeyNFTSZENEFMGKTM-UHFFFAOYSA-N
MW438.35 g/mol
LogP5.59
Rot. Bonds8

About methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate

methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate (PubChem CID 175380106) has the molecular formula C22H25Cl2NO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
PubChem CID175380106
Molecular FormulaC22H25Cl2NO4
Molecular Weight438.35 g/mol
Exact Mass437.12
IUPAC Namemethyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)OC(Cc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H25Cl2NO4/c1-14(2)10-19(21(26)28-3)25-22(27)29-20(16-7-5-9-18(24)13-16)12-15-6-4-8-17(23)11-15/h4-9,11,13-14,19-20H,10,12H2,1-3H3,(H,25,27)
InChIKeyNFTSZENEFMGKTM-UHFFFAOYSA-N
XLogP5.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
CID 156883884
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
CID 166169841
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
[2-(3-chlorophenyl)-1-phenylethyl] carbamate
CID 156884464
[2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167455444
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137
methyl 2-[[2-[2-(3-chlorophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
CID 46608421
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate (CID 175380106) is methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)OC(Cc1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate?
The InChIKey is NFTSZENEFMGKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO4/c1-14(2)10-19(21(26)28-3)25-22(27)29-20(16-7-5-9-18(24)13-16)12-15-6-4-8-17(23)11-15/h4-9,11,13-14,19-20H,10,12H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate?
methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate has a molecular weight of 438.35 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate is sourced from PubChem (CID 175380106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).