[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid

C22H34N2O5 — CID 67296417

IUPAC[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(CC1CCCCC1)c1cccc(C(O)CCNC(=O)O)c1
InChIInChI=1S/C22H34N2O5/c1-22(2,3)29-21(28)24(15-16-8-5-4-6-9-16)18-11-7-10-17(14-18)19(25)12-13-23-20(26)27/h7,10-11,14,16,19,23,25H,4-6,8-9,12-13,15H2,1-3H3,(H,26,27)
InChIKeyPKKWCFBYLUYTQF-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.70
Rot. Bonds7

About [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid

[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid (PubChem CID 67296417) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid
PubChem CID67296417
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(CC1CCCCC1)c1cccc(C(O)CCNC(=O)O)c1
InChIInChI=1S/C22H34N2O5/c1-22(2,3)29-21(28)24(15-16-8-5-4-6-9-16)18-11-7-10-17(14-18)19(25)12-13-23-20(26)27/h7,10-11,14,16,19,23,25H,4-6,8-9,12-13,15H2,1-3H3,(H,26,27)
InChIKeyPKKWCFBYLUYTQF-UHFFFAOYSA-N
XLogP4.70
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455
tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 91141111
[3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid
CID 67130320
2-chloro-N-(cyclohexylmethyl)-N-(3-propan-2-ylphenyl)acetamide
CID 53416918
[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
CID 67299136
3-amino-1-[3-[cyclohexylmethyl(methyl)amino]phenyl]propan-1-ol
CID 59316963
[3-[3-(cyclohexylsulfonylamino)phenyl]-3-hydroxypropyl]carbamic acid
CID 67296705
2-chloro-N-(cyclobutylmethyl)-N-(3-propan-2-ylphenyl)acetamide
CID 91755475
tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
CID 131733435
3-cyclopentyl-N-(3-hydroxy-3-phenylpropyl)-2-methylpropanamide
CID 111471964
[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid
CID 90404964

Frequently Asked Questions

What is the IUPAC name of [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid?
The IUPAC name of [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid (CID 67296417) is [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid.
What is the SMILES notation for [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid?
The canonical SMILES for [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid is CC(C)(C)OC(=O)N(CC1CCCCC1)c1cccc(C(O)CCNC(=O)O)c1.
What is the InChIKey of [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid?
The InChIKey is PKKWCFBYLUYTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-22(2,3)29-21(28)24(15-16-8-5-4-6-9-16)18-11-7-10-17(14-18)19(25)12-13-23-20(26)27/h7,10-11,14,16,19,23,25H,4-6,8-9,12-13,15H2,1-3H3,(H,26,27).
What are the key properties of [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid?
[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid has a molecular weight of 406.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid is sourced from PubChem (CID 67296417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).