(2S,3S)-5-(benzylamino)pentane-1,2,3-triol

C12H19NO3 — CID 22804690

IUPAC(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
SMILESOC[C@H](O)[C@@H](O)CCNCc1ccccc1
InChIInChI=1S/C12H19NO3/c14-9-12(16)11(15)6-7-13-8-10-4-2-1-3-5-10/h1-5,11-16H,6-9H2/t11-,12-/m0/s1
InChIKeyLUILFIVRPCRYDH-RYUDHWBXSA-N
MW225.29 g/mol
LogP-0.12
Rot. Bonds7

About (2S,3S)-5-(benzylamino)pentane-1,2,3-triol

(2S,3S)-5-(benzylamino)pentane-1,2,3-triol (PubChem CID 22804690) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S,3S)-5-(benzylamino)pentane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
PubChem CID22804690
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
SMILESOC[C@H](O)[C@@H](O)CCNCc1ccccc1
InChIInChI=1S/C12H19NO3/c14-9-12(16)11(15)6-7-13-8-10-4-2-1-3-5-10/h1-5,11-16H,6-9H2/t11-,12-/m0/s1
InChIKeyLUILFIVRPCRYDH-RYUDHWBXSA-N
XLogP-0.12
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
CID 68887734
(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
CID 90358448
(1R)-3-(benzylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 94281330
(1R)-3-(benzylamino)-1-(2-methylphenyl)propan-1-ol
CID 134955174
(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
N-benzyl-4-[[4-(benzylamino)-2-methylbutyl]-dimethylsilyl]-3-methylbutan-1-amine
CID 10597713
6-(benzylamino)-2-hydroxyhexanoic acid
CID 42613185
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
(2R,3R,4R,5S)-6-[benzyl(deuterio)amino]hexane-1,2,3,4,5-pentol
CID 141022283
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-(benzylamino)pentane-1,2,3-triol?
The IUPAC name of (2S,3S)-5-(benzylamino)pentane-1,2,3-triol (CID 22804690) is (2S,3S)-5-(benzylamino)pentane-1,2,3-triol.
What is the SMILES notation for (2S,3S)-5-(benzylamino)pentane-1,2,3-triol?
The canonical SMILES for (2S,3S)-5-(benzylamino)pentane-1,2,3-triol is OC[C@H](O)[C@@H](O)CCNCc1ccccc1.
What is the InChIKey of (2S,3S)-5-(benzylamino)pentane-1,2,3-triol?
The InChIKey is LUILFIVRPCRYDH-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H19NO3/c14-9-12(16)11(15)6-7-13-8-10-4-2-1-3-5-10/h1-5,11-16H,6-9H2/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-5-(benzylamino)pentane-1,2,3-triol?
(2S,3S)-5-(benzylamino)pentane-1,2,3-triol has a molecular weight of 225.29 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-(benzylamino)pentane-1,2,3-triol is sourced from PubChem (CID 22804690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).