2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid

C12H13BrClN3O4 — CID 104724803

IUPAC2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid
SMILESCc1cc(Br)c(NC(=O)NCC(=O)NCC(=O)O)cc1Cl
InChIInChI=1S/C12H13BrClN3O4/c1-6-2-7(13)9(3-8(6)14)17-12(21)16-4-10(18)15-5-11(19)20/h2-3H,4-5H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyOPSZNBDOLZJOMN-UHFFFAOYSA-N
MW378.61 g/mol
LogP1.73
Rot. Bonds5

About 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid

2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid (PubChem CID 104724803) has the molecular formula C12H13BrClN3O4 and a molecular weight of 378.61 g/mol. Its IUPAC name is 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid
PubChem CID104724803
Molecular FormulaC12H13BrClN3O4
Molecular Weight378.61 g/mol
Exact Mass376.98
IUPAC Name2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid
SMILESCc1cc(Br)c(NC(=O)NCC(=O)NCC(=O)O)cc1Cl
InChIInChI=1S/C12H13BrClN3O4/c1-6-2-7(13)9(3-8(6)14)17-12(21)16-4-10(18)15-5-11(19)20/h2-3H,4-5H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyOPSZNBDOLZJOMN-UHFFFAOYSA-N
XLogP1.73
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]acetic acid
CID 82502059
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
2-[(2-bromo-5-methylphenyl)carbamoylamino]acetic acid
CID 82767167
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 104724720
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
N-(2-bromo-5-chloro-4-methylphenyl)-2-propylpentanamide
CID 113445559
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid (CID 104724803) is 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid is Cc1cc(Br)c(NC(=O)NCC(=O)NCC(=O)O)cc1Cl.
What is the InChIKey of 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid?
The InChIKey is OPSZNBDOLZJOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O4/c1-6-2-7(13)9(3-8(6)14)17-12(21)16-4-10(18)15-5-11(19)20/h2-3H,4-5H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid?
2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid has a molecular weight of 378.61 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 104724803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).