(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid

C10H18N2O4 — CID 104966582

IUPAC(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid
SMILESC=CCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H18N2O4/c1-4-5-6(2)11-10(16)12-8(7(3)13)9(14)15/h4,6-8,13H,1,5H2,2-3H3,(H,14,15)(H2,11,12,16)/t6?,7-,8+/m1/s1
InChIKeyHWBKFRPEACNPCX-VVXQKDJTSA-N
MW230.26 g/mol
LogP0.08
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid (PubChem CID 104966582) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid
PubChem CID104966582
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid
SMILESC=CCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H18N2O4/c1-4-5-6(2)11-10(16)12-8(7(3)13)9(14)15/h4,6-8,13H,1,5H2,2-3H3,(H,14,15)(H2,11,12,16)/t6?,7-,8+/m1/s1
InChIKeyHWBKFRPEACNPCX-VVXQKDJTSA-N
XLogP0.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
pent-4-en-2-ylcarbamic acid
CID 146626901
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966469
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
3-hydroxy-2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61460931
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
3-hydroxy-4-(pent-4-en-2-ylamino)butanoic acid
CID 103265692
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid (CID 104966582) is (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid is C=CCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid?
The InChIKey is HWBKFRPEACNPCX-VVXQKDJTSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-4-5-6(2)11-10(16)12-8(7(3)13)9(14)15/h4,6-8,13H,1,5H2,2-3H3,(H,14,15)(H2,11,12,16)/t6?,7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid has a molecular weight of 230.26 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104966582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).