3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid

C20H23N3O4 — CID 142955405

IUPAC3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCc1cccc(C(C)C)c1CNC(=O)NC(=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C20H23N3O4/c1-11(2)13-7-4-6-12(3)15(13)10-22-20(27)23-18(24)17-14(19(25)26)8-5-9-16(17)21/h4-9,11H,10,21H2,1-3H3,(H,25,26)(H2,22,23,24,27)
InChIKeyKXUJJMBOIOFPLL-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.04
Rot. Bonds5

About 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid

3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid (PubChem CID 142955405) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
PubChem CID142955405
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCc1cccc(C(C)C)c1CNC(=O)NC(=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C20H23N3O4/c1-11(2)13-7-4-6-12(3)15(13)10-22-20(27)23-18(24)17-14(19(25)26)8-5-9-16(17)21/h4-9,11H,10,21H2,1-3H3,(H,25,26)(H2,22,23,24,27)
InChIKeyKXUJJMBOIOFPLL-UHFFFAOYSA-N
XLogP3.04
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955410
2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955429
2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955407
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
2-amino-6-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 61118569
1-(2-methoxy-2-oxoethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
CID 58710808
1-(cyclopropylmethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
CID 11293090
3-amino-2-[2-(methylamino)acetyl]benzoic acid
CID 69328397
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
2-amino-N-[(2S)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081123
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081124
2-amino-N-[(4-methylphenyl)methylcarbamoyl]benzamide
CID 108899120

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The IUPAC name of 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid (CID 142955405) is 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The canonical SMILES for 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid is Cc1cccc(C(C)C)c1CNC(=O)NC(=O)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The InChIKey is KXUJJMBOIOFPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11(2)13-7-4-6-12(3)15(13)10-22-20(27)23-18(24)17-14(19(25)26)8-5-9-16(17)21/h4-9,11H,10,21H2,1-3H3,(H,25,26)(H2,22,23,24,27).
What are the key properties of 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid is sourced from PubChem (CID 142955405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).