(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid

C9H16N2O4 — CID 107828972

IUPAC(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
SMILESC=CCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-2-3-5-10-9(15)11-7(4-6-12)8(13)14/h2,7,12H,1,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeyPTLRPXRRPPZICE-ZETCQYMHSA-N
MW216.24 g/mol
LogP-0.30
Rot. Bonds7

About (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid

(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid (PubChem CID 107828972) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
PubChem CID107828972
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
SMILESC=CCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-2-3-5-10-9(15)11-7(4-6-12)8(13)14/h2,7,12H,1,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeyPTLRPXRRPPZICE-ZETCQYMHSA-N
XLogP-0.30
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
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

4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
CID 106430687
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
4-hydroxy-2-(2-methylprop-2-enylcarbamoylamino)butanoic acid
CID 114618138
(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107829067
4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911
(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid
CID 107829318
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825557
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
(2R)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340659
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107827546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid (CID 107828972) is (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid is C=CCCNC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid?
The InChIKey is PTLRPXRRPPZICE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-2-3-5-10-9(15)11-7(4-6-12)8(13)14/h2,7,12H,1,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid?
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107828972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).