2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid

C13H16ClN3O4 — CID 61414920

IUPAC2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
SMILESCN(Cc1ccccc1Cl)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-17(8-9-4-2-3-5-10(9)14)13(21)16-6-11(18)15-7-12(19)20/h2-5H,6-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyDUBAVKYQPRVYQT-UHFFFAOYSA-N
MW313.74 g/mol
LogP0.68
Rot. Bonds6

About 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid (PubChem CID 61414920) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
PubChem CID61414920
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
SMILESCN(Cc1ccccc1Cl)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-17(8-9-4-2-3-5-10(9)14)13(21)16-6-11(18)15-7-12(19)20/h2-5H,6-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyDUBAVKYQPRVYQT-UHFFFAOYSA-N
XLogP0.68
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
ethyl 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetate
CID 47103192
1-[(2-chlorophenyl)methyl]-1-methyl-3-(2-phenylethyl)urea
CID 27533879
2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61440287
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
N-[(2-chlorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 60686804
2-anilino-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 60683247
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61414825
2-[(2-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399794
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
2-(2-chlorophenyl)-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9224527
N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685447

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid (CID 61414920) is 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid is CN(Cc1ccccc1Cl)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
The InChIKey is DUBAVKYQPRVYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-17(8-9-4-2-3-5-10(9)14)13(21)16-6-11(18)15-7-12(19)20/h2-5H,6-8H2,1H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid has a molecular weight of 313.74 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 61414920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).