2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid

C19H27N3O7 — CID 58135237

IUPAC2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid
SMILESCCN(NC(=O)c1ccc(C)c(N(CC(=O)O)CC(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O7/c1-6-22(18(28)29-19(3,4)5)20-17(27)13-8-7-12(2)14(9-13)21(10-15(23)24)11-16(25)26/h7-9H,6,10-11H2,1-5H3,(H,20,27)(H,23,24)(H,25,26)
InChIKeyJFBRYICOZFLHQI-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.87
Rot. Bonds7

About 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid

2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid (PubChem CID 58135237) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid
PubChem CID58135237
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid
SMILESCCN(NC(=O)c1ccc(C)c(N(CC(=O)O)CC(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O7/c1-6-22(18(28)29-19(3,4)5)20-17(27)13-8-7-12(2)14(9-13)21(10-15(23)24)11-16(25)26/h7-9H,6,10-11H2,1-5H3,(H,20,27)(H,23,24)(H,25,26)
InChIKeyJFBRYICOZFLHQI-UHFFFAOYSA-N
XLogP1.87
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid
CID 168796424
tert-butyl N-methyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
CID 102569860
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982
2-[(3-methyl-6-oxo-1H-pyridin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70941534
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
tert-butyl N-(3-bromoanilino)-N-ethylcarbamate
CID 90389490
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid (CID 58135237) is 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid is CCN(NC(=O)c1ccc(C)c(N(CC(=O)O)CC(=O)O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid?
The InChIKey is JFBRYICOZFLHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-6-22(18(28)29-19(3,4)5)20-17(27)13-8-7-12(2)14(9-13)21(10-15(23)24)11-16(25)26/h7-9H,6,10-11H2,1-5H3,(H,20,27)(H,23,24)(H,25,26).
What are the key properties of 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid?
2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid has a molecular weight of 409.44 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid is sourced from PubChem (CID 58135237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).