4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

C25H27Cl2NO6 — CID 167048346

IUPAC4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@@H]1CN(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27Cl2NO6/c1-24(2,3)34-23(32)28(13-15-5-7-16(8-6-15)21(29)30)14-18-12-25(18,22(31)33-4)17-9-10-19(26)20(27)11-17/h5-11,18H,12-14H2,1-4H3,(H,29,30)/t18-,25-/m1/s1
InChIKeyPGSPNXCCULSZNC-IQGLISFBSA-N
MW508.40 g/mol
LogP5.56
Rot. Bonds7

About 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (PubChem CID 167048346) has the molecular formula C25H27Cl2NO6 and a molecular weight of 508.40 g/mol. Its IUPAC name is 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
PubChem CID167048346
Molecular FormulaC25H27Cl2NO6
Molecular Weight508.40 g/mol
Exact Mass507.12
IUPAC Name4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@@H]1CN(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27Cl2NO6/c1-24(2,3)34-23(32)28(13-15-5-7-16(8-6-15)21(29)30)14-18-12-25(18,22(31)33-4)17-9-10-19(26)20(27)11-17/h5-11,18H,12-14H2,1-4H3,(H,29,30)/t18-,25-/m1/s1
InChIKeyPGSPNXCCULSZNC-IQGLISFBSA-N
XLogP5.56
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
CID 70963514
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-ethyl-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 87418131
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate
CID 118673318
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
cis-(1S,2S)-2-[(Z)-2-chloroethenyl]-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 87393835
2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 54080095
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (CID 167048346) is 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is COC(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@@H]1CN(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The InChIKey is PGSPNXCCULSZNC-IQGLISFBSA-N. The full InChI is InChI=1S/C25H27Cl2NO6/c1-24(2,3)34-23(32)28(13-15-5-7-16(8-6-15)21(29)30)14-18-12-25(18,22(31)33-4)17-9-10-19(26)20(27)11-17/h5-11,18H,12-14H2,1-4H3,(H,29,30)/t18-,25-/m1/s1.
What are the key properties of 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid has a molecular weight of 508.40 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,2S)-2-(3,4-dichlorophenyl)-2-methoxycarbonylcyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 167048346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).