[(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid

C13H24N2O4 — CID 121436807

IUPAC[(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid
SMILESC=CCCNC(=O)[C@@H](NC(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-6-7-8-14-11(16)10(15-12(17)18)9(2)19-13(3,4)5/h6,9-10,15H,1,7-8H2,2-5H3,(H,14,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyGRBWGOFZJLCWTF-ZJUUUORDSA-N
MW272.34 g/mol
LogP1.52
Rot. Bonds7

About [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid

[(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid (PubChem CID 121436807) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid
PubChem CID121436807
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name[(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid
SMILESC=CCCNC(=O)[C@@H](NC(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-6-7-8-14-11(16)10(15-12(17)18)9(2)19-13(3,4)5/h6,9-10,15H,1,7-8H2,2-5H3,(H,14,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyGRBWGOFZJLCWTF-ZJUUUORDSA-N
XLogP1.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid (CID 121436807) is [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid is C=CCCNC(=O)[C@@H](NC(=O)O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is GRBWGOFZJLCWTF-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-6-7-8-14-11(16)10(15-12(17)18)9(2)19-13(3,4)5/h6,9-10,15H,1,7-8H2,2-5H3,(H,14,16)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid?
[(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 272.34 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 121436807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).