(2S)-4-(prop-2-ynylamino)butane-1,2-diol

C7H13NO2 — CID 170451741

IUPAC(2S)-4-(prop-2-ynylamino)butane-1,2-diol
SMILESC#CCNCC[C@H](O)CO
InChIInChI=1S/C7H13NO2/c1-2-4-8-5-3-7(10)6-9/h1,7-10H,3-6H2/t7-/m0/s1
InChIKeyOWWJERQZAMYYLT-ZETCQYMHSA-N
MW143.19 g/mol
LogP-1.05
Rot. Bonds5

About (2S)-4-(prop-2-ynylamino)butane-1,2-diol

(2S)-4-(prop-2-ynylamino)butane-1,2-diol (PubChem CID 170451741) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (2S)-4-(prop-2-ynylamino)butane-1,2-diol.

Molecular Properties

Compound Name(2S)-4-(prop-2-ynylamino)butane-1,2-diol
PubChem CID170451741
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(2S)-4-(prop-2-ynylamino)butane-1,2-diol
SMILESC#CCNCC[C@H](O)CO
InChIInChI=1S/C7H13NO2/c1-2-4-8-5-3-7(10)6-9/h1,7-10H,3-6H2/t7-/m0/s1
InChIKeyOWWJERQZAMYYLT-ZETCQYMHSA-N
XLogP-1.05
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(prop-2-ynylamino)butan-2-ol
CID 64911944
5-(prop-2-ynylamino)pentan-2-ol
CID 106122641
3-iodo-N-prop-2-ynylbutan-1-amine
CID 140987161
3,3-diethoxy-N-prop-2-ynylpropan-1-amine
CID 81093552
1-(prop-2-ynylamino)butan-2-ol
CID 60885196
1-cyclopropyl-2-(prop-2-ynylamino)ethanol
CID 63299078
N-(2-bromoethyl)prop-2-yn-1-amine
CID 134828294
tert-butyl N-[(3R)-3,4-dihydroxybutyl]carbamate
CID 10330583
(2S)-6-(methylamino)hexane-1,2-diol
CID 89283618
1-(3-hydroxyhexylamino)hexan-3-ol
CID 19936302
3-hydroxy-4-(prop-2-ynylamino)butanoic acid
CID 103230585
3-(prop-2-ynylamino)propanamide
CID 43090029

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(prop-2-ynylamino)butane-1,2-diol?
The IUPAC name of (2S)-4-(prop-2-ynylamino)butane-1,2-diol (CID 170451741) is (2S)-4-(prop-2-ynylamino)butane-1,2-diol.
What is the SMILES notation for (2S)-4-(prop-2-ynylamino)butane-1,2-diol?
The canonical SMILES for (2S)-4-(prop-2-ynylamino)butane-1,2-diol is C#CCNCC[C@H](O)CO.
What is the InChIKey of (2S)-4-(prop-2-ynylamino)butane-1,2-diol?
The InChIKey is OWWJERQZAMYYLT-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-4-8-5-3-7(10)6-9/h1,7-10H,3-6H2/t7-/m0/s1.
What are the key properties of (2S)-4-(prop-2-ynylamino)butane-1,2-diol?
(2S)-4-(prop-2-ynylamino)butane-1,2-diol has a molecular weight of 143.19 g/mol, XLogP of -1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(prop-2-ynylamino)butane-1,2-diol is sourced from PubChem (CID 170451741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).