2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid

C13H15Cl3N2O3 — CID 61181583

IUPAC2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl3N2O3/c1-3-7(2)18(6-12(19)20)13(21)17-11-5-9(15)8(14)4-10(11)16/h4-5,7H,3,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDGCRYCDZYNQPNX-UHFFFAOYSA-N
MW353.63 g/mol
LogP4.36
Rot. Bonds5

About 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid

2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid (PubChem CID 61181583) has the molecular formula C13H15Cl3N2O3 and a molecular weight of 353.63 g/mol. Its IUPAC name is 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
PubChem CID61181583
Molecular FormulaC13H15Cl3N2O3
Molecular Weight353.63 g/mol
Exact Mass352.01
IUPAC Name2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl3N2O3/c1-3-7(2)18(6-12(19)20)13(21)17-11-5-9(15)8(14)4-10(11)16/h4-5,7H,3,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDGCRYCDZYNQPNX-UHFFFAOYSA-N
XLogP4.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[butan-2-yl-[(2,4-dichlorophenyl)carbamoyl]amino]acetic acid
CID 61181038
2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid
CID 107530003
2-[butan-2-yl-[(5-chloro-2-methoxyphenyl)carbamoyl]amino]acetic acid
CID 61184960
2-[butan-2-yl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 61188375
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 107576309
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
CID 43442478
2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61196347
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid (CID 61181583) is 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid?
The InChIKey is DGCRYCDZYNQPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O3/c1-3-7(2)18(6-12(19)20)13(21)17-11-5-9(15)8(14)4-10(11)16/h4-5,7H,3,6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid?
2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid has a molecular weight of 353.63 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 61181583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).