[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid

C24H32N2O5 — CID 67299136

IUPAC[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(N(CCCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-22(28)25-15-14-21(27)19-12-7-13-20(17-19)26(23(29)30)16-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,17,21,27H,8,11,14-16H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyNSIZQOUSWWXLCV-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.75
Rot. Bonds9

About [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid

[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid (PubChem CID 67299136) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid.

Molecular Properties

Compound Name[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
PubChem CID67299136
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(N(CCCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-22(28)25-15-14-21(27)19-12-7-13-20(17-19)26(23(29)30)16-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,17,21,27H,8,11,14-16H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyNSIZQOUSWWXLCV-UHFFFAOYSA-N
XLogP4.75
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
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
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
methyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 58297917
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296648
tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067

Frequently Asked Questions

What is the IUPAC name of [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid?
The IUPAC name of [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid (CID 67299136) is [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid.
What is the SMILES notation for [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid?
The canonical SMILES for [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid is CC(C)(C)OC(=O)NCCC(O)c1cccc(N(CCCc2ccccc2)C(=O)O)c1.
What is the InChIKey of [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid?
The InChIKey is NSIZQOUSWWXLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-22(28)25-15-14-21(27)19-12-7-13-20(17-19)26(23(29)30)16-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,17,21,27H,8,11,14-16H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid?
[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid has a molecular weight of 428.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid is sourced from PubChem (CID 67299136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).