3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid

C15H17NO3 — CID 162650421

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C15H17NO3/c17-13(8-14(18)19)16-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7H,1-6,8H2,(H,16,17)(H,18,19)
InChIKeyJIWNXNCNTNTSOI-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.08
Rot. Bonds3

About 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid (PubChem CID 162650421) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
PubChem CID162650421
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C15H17NO3/c17-13(8-14(18)19)16-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7H,1-6,8H2,(H,16,17)(H,18,19)
InChIKeyJIWNXNCNTNTSOI-UHFFFAOYSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-morpholin-4-ylacetamide
CID 3069954
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807
CID 174088147
CID 174088147
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium
CID 6947938
2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 158601454
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpyrimidin-2-yl)sulfonylacetamide
CID 160586912
2-(2,3-dihydroindol-1-ylsulfonyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 161286122
2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;hydrochloride
CID 3069966
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-sulfamoylprop-2-enamide
CID 154997378

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid (CID 162650421) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid is O=C(O)CC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid?
The InChIKey is JIWNXNCNTNTSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-13(8-14(18)19)16-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7H,1-6,8H2,(H,16,17)(H,18,19).
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid?
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid is sourced from PubChem (CID 162650421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).