2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid

C16H19N3O6 — CID 166775842

IUPAC2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]2(O)C(=O)N(CC(=O)O)C(C)=O
InChIInChI=1S/C16H19N3O6/c1-9(20)19(8-13(21)22)14(23)16(25)6-5-10-7-11(3-4-12(10)16)18-15(24)17-2/h3-4,7,25H,5-6,8H2,1-2H3,(H,21,22)(H2,17,18,24)/t16-/m1/s1
InChIKeyCPBUMJATGMDFDM-MRXNPFEDSA-N
MW349.34 g/mol
LogP0.03
Rot. Bonds4

About 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid

2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid (PubChem CID 166775842) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid
PubChem CID166775842
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]2(O)C(=O)N(CC(=O)O)C(C)=O
InChIInChI=1S/C16H19N3O6/c1-9(20)19(8-13(21)22)14(23)16(25)6-5-10-7-11(3-4-12(10)16)18-15(24)17-2/h3-4,7,25H,5-6,8H2,1-2H3,(H,21,22)(H2,17,18,24)/t16-/m1/s1
InChIKeyCPBUMJATGMDFDM-MRXNPFEDSA-N
XLogP0.03
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
CID 118957658
N-(1-acetamido-1-hydroxy-2,3-dihydroinden-5-yl)acetamide
CID 174789952
[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
CID 146634355
[2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
CID 146205333
N-(2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)acetamide
CID 118956972
benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
CID 146205082
2-[cyclopropyl(2,3-dihydro-1H-inden-5-ylcarbamoyl)amino]acetic acid
CID 61185132
CID 160550522
CID 160550522
1-hydroxy-6-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83908874
[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate
CID 146205054
1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
CID 118957873

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid (CID 166775842) is 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid is CNC(=O)Nc1ccc2c(c1)CC[C@]2(O)C(=O)N(CC(=O)O)C(C)=O.
What is the InChIKey of 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid?
The InChIKey is CPBUMJATGMDFDM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-9(20)19(8-13(21)22)14(23)16(25)6-5-10-7-11(3-4-12(10)16)18-15(24)17-2/h3-4,7,25H,5-6,8H2,1-2H3,(H,21,22)(H2,17,18,24)/t16-/m1/s1.
What are the key properties of 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid?
2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid has a molecular weight of 349.34 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 166775842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).