(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol

C16H25NO — CID 57225946

IUPAC(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol
SMILESC=CC(C[C@H](O)[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C16H25NO/c1-4-14(12(2)3)11-16(18)15(17)10-13-8-6-5-7-9-13/h4-9,12,14-16,18H,1,10-11,17H2,2-3H3/t14?,15-,16-/m0/s1
InChIKeyFUBWZWZBERGQJB-YVZMLIKISA-N
MW247.38 g/mol
LogP2.77
Rot. Bonds7

About (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol

(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol (PubChem CID 57225946) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol.

Molecular Properties

Compound Name(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol
PubChem CID57225946
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol
SMILESC=CC(C[C@H](O)[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C16H25NO/c1-4-14(12(2)3)11-16(18)15(17)10-13-8-6-5-7-9-13/h4-9,12,14-16,18H,1,10-11,17H2,2-3H3/t14?,15-,16-/m0/s1
InChIKeyFUBWZWZBERGQJB-YVZMLIKISA-N
XLogP2.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
CID 10585964
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol
CID 66139079
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] carbamate
CID 69257317
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide
CID 70382695

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol?
The IUPAC name of (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol (CID 57225946) is (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol.
What is the SMILES notation for (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol?
The canonical SMILES for (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol is C=CC(C[C@H](O)[C@@H](N)Cc1ccccc1)C(C)C.
What is the InChIKey of (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol?
The InChIKey is FUBWZWZBERGQJB-YVZMLIKISA-N. The full InChI is InChI=1S/C16H25NO/c1-4-14(12(2)3)11-16(18)15(17)10-13-8-6-5-7-9-13/h4-9,12,14-16,18H,1,10-11,17H2,2-3H3/t14?,15-,16-/m0/s1.
What are the key properties of (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol?
(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol has a molecular weight of 247.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol is sourced from PubChem (CID 57225946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).