(2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol

C13H17NO2 — CID 130708638

IUPAC(2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol
SMILESC#C[C@](C)(NCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C13H17NO2/c1-3-13(2,12(16)10-15)14-9-11-7-5-4-6-8-11/h1,4-8,12,14-16H,9-10H2,2H3/t12-,13+/m1/s1
InChIKeyGJNLCMPKYLTVCO-OLZOCXBDSA-N
MW219.28 g/mol
LogP0.52
Rot. Bonds5

About (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol

(2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol (PubChem CID 130708638) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol
PubChem CID130708638
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol
SMILESC#C[C@](C)(NCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C13H17NO2/c1-3-13(2,12(16)10-15)14-9-11-7-5-4-6-8-11/h1,4-8,12,14-16H,9-10H2,2H3/t12-,13+/m1/s1
InChIKeyGJNLCMPKYLTVCO-OLZOCXBDSA-N
XLogP0.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 130509146
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CID 54563298
2-(benzylamino)-2-(2-methoxyphenyl)propan-1-ol
CID 61044896
N-benzyl-2-methylpropan-2-amine;guanidine
CID 161475592
2-(benzylamino)-2,3-dimethylpentanenitrile
CID 61006364
(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol
CID 131187397
(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
CID 11665538
2-(benzylamino)-2-(4-methylphenyl)propan-1-ol
CID 61045814
1-(benzylamino)-1-[benzyl(propan-2-yl)amino]ethanol
CID 57140847
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol?
The IUPAC name of (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol (CID 130708638) is (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol.
What is the SMILES notation for (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol?
The canonical SMILES for (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol is C#C[C@](C)(NCc1ccccc1)[C@H](O)CO.
What is the InChIKey of (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol?
The InChIKey is GJNLCMPKYLTVCO-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-13(2,12(16)10-15)14-9-11-7-5-4-6-8-11/h1,4-8,12,14-16H,9-10H2,2H3/t12-,13+/m1/s1.
What are the key properties of (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol?
(2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol has a molecular weight of 219.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(benzylamino)-3-methylpent-4-yne-1,2-diol is sourced from PubChem (CID 130708638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).