[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid

C23H30BrNO3 — CID 118929007

IUPAC[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid
SMILESC[C@@H](c1ccc(Br)cc1)N(C[C@](C)(CCC(C)(C)O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H30BrNO3/c1-17(18-10-12-20(24)13-11-18)25(21(26)27)16-23(4,15-14-22(2,3)28)19-8-6-5-7-9-19/h5-13,17,28H,14-16H2,1-4H3,(H,26,27)/t17-,23-/m0/s1
InChIKeyPNQULZVPHMHZST-SBUREZEXSA-N
MW448.40 g/mol
LogP6.00
Rot. Bonds8

About [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid

[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid (PubChem CID 118929007) has the molecular formula C23H30BrNO3 and a molecular weight of 448.40 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid
PubChem CID118929007
Molecular FormulaC23H30BrNO3
Molecular Weight448.40 g/mol
Exact Mass447.14
IUPAC Name[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid
SMILESC[C@@H](c1ccc(Br)cc1)N(C[C@](C)(CCC(C)(C)O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H30BrNO3/c1-17(18-10-12-20(24)13-11-18)25(21(26)27)16-23(4,15-14-22(2,3)28)19-8-6-5-7-9-19/h5-13,17,28H,14-16H2,1-4H3,(H,26,27)/t17-,23-/m0/s1
InChIKeyPNQULZVPHMHZST-SBUREZEXSA-N
XLogP6.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid
CID 68551214
1-(4-bromophenyl)ethyl-(4-oxo-4-phenylbutyl)carbamic acid
CID 123186255
[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid
CID 89131350
1-phenylethyl(propyl)carbamic acid
CID 57360234
(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide
CID 67982695
[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
CID 173110132
ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
CID 102106663
1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
CID 160734659
1-[(2-hydroxy-2-methylpropyl)-[(1R)-1-phenylethyl]amino]-2-methylpropan-2-ol
CID 15518749
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
2-(4-bromophenyl)propyl-tert-butylcarbamic acid
CID 22996525
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid (CID 118929007) is [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid is C[C@@H](c1ccc(Br)cc1)N(C[C@](C)(CCC(C)(C)O)c1ccccc1)C(=O)O.
What is the InChIKey of [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid?
The InChIKey is PNQULZVPHMHZST-SBUREZEXSA-N. The full InChI is InChI=1S/C23H30BrNO3/c1-17(18-10-12-20(24)13-11-18)25(21(26)27)16-23(4,15-14-22(2,3)28)19-8-6-5-7-9-19/h5-13,17,28H,14-16H2,1-4H3,(H,26,27)/t17-,23-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid?
[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid has a molecular weight of 448.40 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid is sourced from PubChem (CID 118929007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).