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

C17H20N2O5 — CID 146503701

IUPAC(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O
InChIInChI=1S/C17H20N2O5/c20-14(21)8-13(16(22)23)18-17(24)19-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7,13H,1-6,8H2,(H,20,21)(H,22,23)(H2,18,19,24)/t13-/m1/s1
InChIKeyRNURTBCCTSMQCB-CYBMUJFWSA-N
MW332.36 g/mol
LogP1.71
Rot. Bonds5

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

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid (PubChem CID 146503701) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
PubChem CID146503701
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O
InChIInChI=1S/C17H20N2O5/c20-14(21)8-13(16(22)23)18-17(24)19-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7,13H,1-6,8H2,(H,20,21)(H,22,23)(H2,18,19,24)/t13-/m1/s1
InChIKeyRNURTBCCTSMQCB-CYBMUJFWSA-N
XLogP1.71
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
CID 112732992
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
CID 159689199
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
CID 146558910
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid?
The IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid (CID 146503701) is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid.
What is the SMILES notation for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid?
The canonical SMILES for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid is O=C(O)C[C@@H](NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid?
The InChIKey is RNURTBCCTSMQCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-14(21)8-13(16(22)23)18-17(24)19-15-11-5-1-3-9(11)7-10-4-2-6-12(10)15/h7,13H,1-6,8H2,(H,20,21)(H,22,23)(H2,18,19,24)/t13-/m1/s1.
What are the key properties of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid?
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid has a molecular weight of 332.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid is sourced from PubChem (CID 146503701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).