(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H24N2O4 — CID 104962692

IUPAC(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CNC(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H24N2O4/c1-10(2)9-17-13(18)7-8-16-14(19)11-5-3-4-6-12(11)15(20)21/h3-4,10-12H,5-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12+/m1/s1
InChIKeyGFISUDWTRUOOMO-NEPJUHHUSA-N
MW296.37 g/mol
LogP0.93
Rot. Bonds7

About (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962692) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962692
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CNC(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H24N2O4/c1-10(2)9-17-13(18)7-8-16-14(19)11-5-3-4-6-12(11)15(20)21/h3-4,10-12H,5-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12+/m1/s1
InChIKeyGFISUDWTRUOOMO-NEPJUHHUSA-N
XLogP0.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962335
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049
(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39203617
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610
(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93356353
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
4-amino-N-[3-(2-methylpropylamino)-3-oxopropyl]oxolane-3-carboxamide
CID 113410096
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
2-[[3-(2-methylpropylamino)-3-oxopropyl]amino]cyclobutane-1-carboxylic acid
CID 103263385

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962692) is (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)CNC(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GFISUDWTRUOOMO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(2)9-17-13(18)7-8-16-14(19)11-5-3-4-6-12(11)15(20)21/h3-4,10-12H,5-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).