(2S,3R)-2-aminopent-4-yne-1,3-diol

C5H9NO2 — CID 146631040

IUPAC(2S,3R)-2-aminopent-4-yne-1,3-diol
SMILESC#C[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h1,4-5,7-8H,3,6H2/t4-,5+/m0/s1
InChIKeyNKROBXITHIVCSO-CRCLSJGQSA-N
MW115.13 g/mol
LogP-1.70
Rot. Bonds2

About (2S,3R)-2-aminopent-4-yne-1,3-diol

(2S,3R)-2-aminopent-4-yne-1,3-diol (PubChem CID 146631040) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is (2S,3R)-2-aminopent-4-yne-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-aminopent-4-yne-1,3-diol
PubChem CID146631040
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name(2S,3R)-2-aminopent-4-yne-1,3-diol
SMILESC#C[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h1,4-5,7-8H,3,6H2/t4-,5+/m0/s1
InChIKeyNKROBXITHIVCSO-CRCLSJGQSA-N
XLogP-1.70
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-1.70
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

(2R,3S)-pent-4-yne-1,2,3-triol
CID 131065464
2-amino-3-methylpent-4-yn-1-ol
CID 123553773
(4R)-4-amino-5-phenylpent-1-yn-3-ol
CID 164658344
(1S,2S)-2-amino-1-methoxypropane-1,3-diol
CID 174342165
(2S,3S,5S,6S)-2,6-diaminoheptane-1,3,5,7-tetrol
CID 46884294
(1R)-1-aminoethane-1,2-diol
CID 140649256
(2R,3S)-2-aminooctadec-4-yne-1,3-diol
CID 14131081
(2S,3R,4R)-4-aminopentane-1,2,3,5-tetrol
CID 126485687
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
(2S)-2-amino-3-methylbutan-1-ol;2-amino-3-methylbutan-1-ol
CID 87115699
4-methylhex-1-yn-3-ol
CID 64914374
3-amino-2,4-dihydroxybutanoic acid
CID 14888070

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-aminopent-4-yne-1,3-diol?
The IUPAC name of (2S,3R)-2-aminopent-4-yne-1,3-diol (CID 146631040) is (2S,3R)-2-aminopent-4-yne-1,3-diol.
What is the SMILES notation for (2S,3R)-2-aminopent-4-yne-1,3-diol?
The canonical SMILES for (2S,3R)-2-aminopent-4-yne-1,3-diol is C#C[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R)-2-aminopent-4-yne-1,3-diol?
The InChIKey is NKROBXITHIVCSO-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h1,4-5,7-8H,3,6H2/t4-,5+/m0/s1.
What are the key properties of (2S,3R)-2-aminopent-4-yne-1,3-diol?
(2S,3R)-2-aminopent-4-yne-1,3-diol has a molecular weight of 115.13 g/mol, XLogP of -1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-aminopent-4-yne-1,3-diol is sourced from PubChem (CID 146631040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).