(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid

C13H22N2O4 — CID 107855964

IUPAC(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(16)11(12(17)18)15-13(19)14-8-7-10-5-3-2-4-6-10/h5,9,11,16H,2-4,6-8H2,1H3,(H,17,18)(H2,14,15,19)/t9-,11+/m1/s1
InChIKeyFXEXYUCYDJEUSH-KOLCDFICSA-N
MW270.33 g/mol
LogP1.01
Rot. Bonds6

About (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 107855964) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID107855964
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(16)11(12(17)18)15-13(19)14-8-7-10-5-3-2-4-6-10/h5,9,11,16H,2-4,6-8H2,1H3,(H,17,18)(H2,14,15,19)/t9-,11+/m1/s1
InChIKeyFXEXYUCYDJEUSH-KOLCDFICSA-N
XLogP1.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.01
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)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 16682053
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
CID 3551359
(2S)-4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107855990
(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 104964499
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
(2R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 114009597
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013739
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid
CID 107856061
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 103994434
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 107856038

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid (CID 107855964) is (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is FXEXYUCYDJEUSH-KOLCDFICSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(16)11(12(17)18)15-13(19)14-8-7-10-5-3-2-4-6-10/h5,9,11,16H,2-4,6-8H2,1H3,(H,17,18)(H2,14,15,19)/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 107855964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).