4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid

C17H21N3O4 — CID 146503652

IUPAC4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O
InChIInChI=1S/C17H21N3O4/c18-14(21)8-13(16(22)23)19-17(24)20-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7,13H,1-6,8H2,(H2,18,21)(H,22,23)(H2,19,20,24)
InChIKeyRHKUDZDWWMBTOP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.11
Rot. Bonds5

About 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid

4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 146503652) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
PubChem CID146503652
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O
InChIInChI=1S/C17H21N3O4/c18-14(21)8-13(16(22)23)19-17(24)20-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7,13H,1-6,8H2,(H2,18,21)(H,22,23)(H2,19,20,24)
InChIKeyRHKUDZDWWMBTOP-UHFFFAOYSA-N
XLogP1.11
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82801965
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid (CID 146503652) is 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O.
What is the InChIKey of 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is RHKUDZDWWMBTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c18-14(21)8-13(16(22)23)19-17(24)20-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7,13H,1-6,8H2,(H2,18,21)(H,22,23)(H2,19,20,24).
What are the key properties of 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid?
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 146503652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).