(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H26N2O4 — CID 59101089

IUPAC(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCNC(=O)[C@@H](NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H26N2O4/c1-4-7-18-16(21)14(9(2)3)19-15(20)12-10-5-6-11(8-10)13(12)17(22)23/h5-6,9-14H,4,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t10?,11?,12-,13+,14-/m0/s1
InChIKeyLKTKGMIQIWFYQH-LFGDDXOXSA-N
MW322.41 g/mol
LogP1.18
Rot. Bonds7

About (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 59101089) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID59101089
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCNC(=O)[C@@H](NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H26N2O4/c1-4-7-18-16(21)14(9(2)3)19-15(20)12-10-5-6-11(8-10)13(12)17(22)23/h5-6,9-14H,4,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t10?,11?,12-,13+,14-/m0/s1
InChIKeyLKTKGMIQIWFYQH-LFGDDXOXSA-N
XLogP1.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-{[3-(2-Oxopyrrolidin-1-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17381921
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-[(Cyclohexylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6469200
(2S,3R)-3-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 88380696
(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 140640630
3-[(Allylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 300675
3-[(Heptylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4380113

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 59101089) is (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCNC(=O)[C@@H](NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LKTKGMIQIWFYQH-LFGDDXOXSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-7-18-16(21)14(9(2)3)19-15(20)12-10-5-6-11(8-10)13(12)17(22)23/h5-6,9-14H,4,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t10?,11?,12-,13+,14-/m0/s1.
What are the key properties of (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 59101089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).