(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol

C14H23NO2 — CID 10585964

IUPAC(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H23NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h3-7,10,12-14,16-17H,8-9,15H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyWOACOVSEHSPAGI-MELADBBJSA-N
MW237.34 g/mol
LogP1.32
Rot. Bonds6

About (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol

(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol (PubChem CID 10585964) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
PubChem CID10585964
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H23NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h3-7,10,12-14,16-17H,8-9,15H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyWOACOVSEHSPAGI-MELADBBJSA-N
XLogP1.32
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol
CID 57286742
(2S,3R)-3-amino-1,1-difluoro-4-phenylbutan-2-ol
CID 97184226
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
CID 71528128
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
3-amino-1-phenylpentan-2-ol
CID 57155399

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol (CID 10585964) is (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol is CC(C)C[C@H](O)[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol?
The InChIKey is WOACOVSEHSPAGI-MELADBBJSA-N. The full InChI is InChI=1S/C14H23NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h3-7,10,12-14,16-17H,8-9,15H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol?
(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol has a molecular weight of 237.34 g/mol, XLogP of 1.32, 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-6-methyl-1-phenylheptane-3,4-diol is sourced from PubChem (CID 10585964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).