[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid

C23H32N2O3 — CID 67409054

IUPAC[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
SMILESCC(C)(C)C(c1ccccc1)[C@@H](N)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C23H32N2O3/c1-23(2,3)21(17-12-8-5-9-13-17)18(24)15-20(26)19(25-22(27)28)14-16-10-6-4-7-11-16/h4-13,18-21,25-26H,14-15,24H2,1-3H3,(H,27,28)/t18-,19-,20+,21?/m0/s1
InChIKeyMDUOIYPRWDFUPM-CBQMWWCCSA-N
MW384.52 g/mol
LogP3.77
Rot. Bonds8

About [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid

[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid (PubChem CID 67409054) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
PubChem CID67409054
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
SMILESCC(C)(C)C(c1ccccc1)[C@@H](N)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C23H32N2O3/c1-23(2,3)21(17-12-8-5-9-13-17)18(24)15-20(26)19(25-22(27)28)14-16-10-6-4-7-11-16/h4-13,18-21,25-26H,14-15,24H2,1-3H3,(H,27,28)/t18-,19-,20+,21?/m0/s1
InChIKeyMDUOIYPRWDFUPM-CBQMWWCCSA-N
XLogP3.77
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4S,5S)-5-amino-4-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
CID 66832312
[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
CID 134262506
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792623
[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
CID 68792564
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488
[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 70051236

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid (CID 67409054) is [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid is CC(C)(C)C(c1ccccc1)[C@@H](N)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid?
The InChIKey is MDUOIYPRWDFUPM-CBQMWWCCSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-23(2,3)21(17-12-8-5-9-13-17)18(24)15-20(26)19(25-22(27)28)14-16-10-6-4-7-11-16/h4-13,18-21,25-26H,14-15,24H2,1-3H3,(H,27,28)/t18-,19-,20+,21?/m0/s1.
What are the key properties of [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid?
[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid has a molecular weight of 384.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid is sourced from PubChem (CID 67409054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).