(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol

C7H15NO2 — CID 131247473

IUPAC(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol
SMILESC/C=C/CNC[C@H](O)CO
InChIInChI=1S/C7H15NO2/c1-2-3-4-8-5-7(10)6-9/h2-3,7-10H,4-6H2,1H3/b3-2+/t7-/m0/s1
InChIKeyILSGDKOBSIOUOE-AIYRYJHASA-N
MW145.20 g/mol
LogP-0.49
Rot. Bonds5

About (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol

(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol (PubChem CID 131247473) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol
PubChem CID131247473
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol
SMILESC/C=C/CNC[C@H](O)CO
InChIInChI=1S/C7H15NO2/c1-2-3-4-8-5-7(10)6-9/h2-3,7-10H,4-6H2,1H3/b3-2+/t7-/m0/s1
InChIKeyILSGDKOBSIOUOE-AIYRYJHASA-N
XLogP-0.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-but-2-enyl]amino]propane-1,2-diol
CID 107899064
(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173
ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne
CID 142202246
pent-3-ene-1,2-diol;hydrochloride
CID 141276135
(2S)-3-[(3-hydroxy-2-methylpropyl)amino]propane-1,2-diol
CID 65036137
3-(2,2-dimethoxyethylamino)propane-1,2-diol
CID 60650308
3-(2-methylbutylamino)propane-1,2-diol
CID 58586490
3-[(2-hydroxy-4,4-dimethylpentyl)amino]propane-1,2-diol
CID 107151993
(Z)-N-ethylbut-2-en-1-amine;2-methylpropane
CID 171800093
(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine
CID 107897694
3-(octadec-9-enylamino)propane-1,2-diol
CID 76749826
1-but-2-enoxy-3-(2-hydroxyethylamino)propan-2-ol
CID 173393097

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol (CID 131247473) is (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol is C/C=C/CNC[C@H](O)CO.
What is the InChIKey of (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol?
The InChIKey is ILSGDKOBSIOUOE-AIYRYJHASA-N. The full InChI is InChI=1S/C7H15NO2/c1-2-3-4-8-5-7(10)6-9/h2-3,7-10H,4-6H2,1H3/b3-2+/t7-/m0/s1.
What are the key properties of (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol?
(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol has a molecular weight of 145.20 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol is sourced from PubChem (CID 131247473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).