4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid

C17H20N2O8 — CID 121418908

IUPAC4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid
SMILESCC(=O)N(CC(=O)O)C(=O)C(Nc1ccc(C(=O)O)c(C(=O)O)c1)C(C)C
InChIInChI=1S/C17H20N2O8/c1-8(2)14(15(23)19(9(3)20)7-13(21)22)18-10-4-5-11(16(24)25)12(6-10)17(26)27/h4-6,8,14,18H,7H2,1-3H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeyNGRUNJSYQDTFGI-UHFFFAOYSA-N
MW380.35 g/mol
LogP0.98
Rot. Bonds8

About 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid

4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid (PubChem CID 121418908) has the molecular formula C17H20N2O8 and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid.

Molecular Properties

Compound Name4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid
PubChem CID121418908
Molecular FormulaC17H20N2O8
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid
SMILESCC(=O)N(CC(=O)O)C(=O)C(Nc1ccc(C(=O)O)c(C(=O)O)c1)C(C)C
InChIInChI=1S/C17H20N2O8/c1-8(2)14(15(23)19(9(3)20)7-13(21)22)18-10-4-5-11(16(24)25)12(6-10)17(26)27/h4-6,8,14,18H,7H2,1-3H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeyNGRUNJSYQDTFGI-UHFFFAOYSA-N
XLogP0.98
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid
CID 126649721
5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
CID 82950080
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
CID 107275406
2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245176
4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
CID 102492608
2-amino-5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]benzamide
CID 114176569
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid
CID 122189616
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid?
The IUPAC name of 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid (CID 121418908) is 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid.
What is the SMILES notation for 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid?
The canonical SMILES for 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid is CC(=O)N(CC(=O)O)C(=O)C(Nc1ccc(C(=O)O)c(C(=O)O)c1)C(C)C.
What is the InChIKey of 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid?
The InChIKey is NGRUNJSYQDTFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O8/c1-8(2)14(15(23)19(9(3)20)7-13(21)22)18-10-4-5-11(16(24)25)12(6-10)17(26)27/h4-6,8,14,18H,7H2,1-3H3,(H,21,22)(H,24,25)(H,26,27).
What are the key properties of 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid?
4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid has a molecular weight of 380.35 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[acetyl(carboxymethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]phthalic acid is sourced from PubChem (CID 121418908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).