methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate

C13H17N3O4 — CID 60847664

IUPACmethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CNC(=O)CN
InChIInChI=1S/C13H17N3O4/c1-8-3-4-10(9(5-8)13(19)20-2)16-12(18)7-15-11(17)6-14/h3-5H,6-7,14H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyJYLOYHWXGUYIAO-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.20
Rot. Bonds5

About methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate

methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate (PubChem CID 60847664) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
PubChem CID60847664
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CNC(=O)CN
InChIInChI=1S/C13H17N3O4/c1-8-3-4-10(9(5-8)13(19)20-2)16-12(18)7-15-11(17)6-14/h3-5H,6-7,14H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyJYLOYHWXGUYIAO-UHFFFAOYSA-N
XLogP-0.20
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
CID 60850158
2-amino-N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]acetamide
CID 54928059
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
CID 43623766
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
CID 43623717
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
CID 63564039
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate (CID 60847664) is methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)CNC(=O)CN.
What is the InChIKey of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate?
The InChIKey is JYLOYHWXGUYIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-3-4-10(9(5-8)13(19)20-2)16-12(18)7-15-11(17)6-14/h3-5H,6-7,14H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate?
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate has a molecular weight of 279.30 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate is sourced from PubChem (CID 60847664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).