(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol

C18H31NO2 — CID 57286742

IUPAC(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31NO2/c1-12(2)10-16(20)17(21)15(19)11-13-6-8-14(9-7-13)18(3,4)5/h6-9,12,15-17,20-21H,10-11,19H2,1-5H3/t15-,16-,17+/m0/s1
InChIKeyCOESLMYIWIOYSZ-YESZJQIVSA-N
MW293.45 g/mol
LogP2.62
Rot. Bonds6

About (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol

(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol (PubChem CID 57286742) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol
PubChem CID57286742
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31NO2/c1-12(2)10-16(20)17(21)15(19)11-13-6-8-14(9-7-13)18(3,4)5/h6-9,12,15-17,20-21H,10-11,19H2,1-5H3/t15-,16-,17+/m0/s1
InChIKeyCOESLMYIWIOYSZ-YESZJQIVSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
CID 10585964
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521
1-(4-tert-butylphenyl)-3-methylsulfonylbutan-2-amine
CID 115842897
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
3-[(4-tert-butylphenyl)methyl]-4-methylpentan-2-amine
CID 63401736
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261579
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267264
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
1-(4-tert-butylphenyl)-3-ethoxybutan-2-ol
CID 64541572
(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
CID 94905405

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol (CID 57286742) is (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol is CC(C)C[C@H](O)[C@H](O)[C@@H](N)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol?
The InChIKey is COESLMYIWIOYSZ-YESZJQIVSA-N. The full InChI is InChI=1S/C18H31NO2/c1-12(2)10-16(20)17(21)15(19)11-13-6-8-14(9-7-13)18(3,4)5/h6-9,12,15-17,20-21H,10-11,19H2,1-5H3/t15-,16-,17+/m0/s1.
What are the key properties of (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol?
(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol has a molecular weight of 293.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol is sourced from PubChem (CID 57286742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).