[(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid

C28H34N2O3 — CID 71032849

IUPAC[(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid
SMILESC[C@@H](c1ccc(-c2cccc(CN)c2)cc1)N(CC[C@H](CCCO)c1ccccc1)C(=O)O
InChIInChI=1S/C28H34N2O3/c1-21(23-12-14-26(15-13-23)27-10-5-7-22(19-27)20-29)30(28(32)33)17-16-25(11-6-18-31)24-8-3-2-4-9-24/h2-5,7-10,12-15,19,21,25,31H,6,11,16-18,20,29H2,1H3,(H,32,33)/t21-,25-/m0/s1
InChIKeyJTMQZIWDMHWCHJ-OFVILXPXSA-N
MW446.59 g/mol
LogP5.80
Rot. Bonds11

About [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid

[(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid (PubChem CID 71032849) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid
PubChem CID71032849
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name[(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid
SMILESC[C@@H](c1ccc(-c2cccc(CN)c2)cc1)N(CC[C@H](CCCO)c1ccccc1)C(=O)O
InChIInChI=1S/C28H34N2O3/c1-21(23-12-14-26(15-13-23)27-10-5-7-22(19-27)20-29)30(28(32)33)17-16-25(11-6-18-31)24-8-3-2-4-9-24/h2-5,7-10,12-15,19,21,25,31H,6,11,16-18,20,29H2,1H3,(H,32,33)/t21-,25-/m0/s1
InChIKeyJTMQZIWDMHWCHJ-OFVILXPXSA-N
XLogP5.80
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-phenylethyl(propyl)carbamic acid
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2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
1-amino-3-(3-phenylphenyl)propan-2-one
CID 161234923
(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
CID 70952832
2-amino-N-methyl-N-[1-(4-phenylphenyl)ethyl]acetamide
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[3-(4-methylphenyl)phenyl]methanamine
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CID 125465818
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CID 154810020
(2R)-N,N-dibenzyl-5-hydroxy-2-methylpentanamide
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5-(3-phenylphenyl)pentan-1-ol
CID 57054310

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid (CID 71032849) is [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid is C[C@@H](c1ccc(-c2cccc(CN)c2)cc1)N(CC[C@H](CCCO)c1ccccc1)C(=O)O.
What is the InChIKey of [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid?
The InChIKey is JTMQZIWDMHWCHJ-OFVILXPXSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-21(23-12-14-26(15-13-23)27-10-5-7-22(19-27)20-29)30(28(32)33)17-16-25(11-6-18-31)24-8-3-2-4-9-24/h2-5,7-10,12-15,19,21,25,31H,6,11,16-18,20,29H2,1H3,(H,32,33)/t21-,25-/m0/s1.
What are the key properties of [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid?
[(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid has a molecular weight of 446.59 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid is sourced from PubChem (CID 71032849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).