2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid

C13H16Cl2N2O3 — CID 91647854

IUPAC2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid
SMILESCC(C)(NCC(=O)NCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-13(2,8-3-4-9(14)10(15)5-8)17-6-11(18)16-7-12(19)20/h3-5,17H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOCBMOOCRHIHHSL-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.02
Rot. Bonds6

About 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid

2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid (PubChem CID 91647854) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid
PubChem CID91647854
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid
SMILESCC(C)(NCC(=O)NCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-13(2,8-3-4-9(14)10(15)5-8)17-6-11(18)16-7-12(19)20/h3-5,17H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOCBMOOCRHIHHSL-UHFFFAOYSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid (CID 91647854) is 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid is CC(C)(NCC(=O)NCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid?
The InChIKey is OCBMOOCRHIHHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-13(2,8-3-4-9(14)10(15)5-8)17-6-11(18)16-7-12(19)20/h3-5,17H,6-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid?
2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid has a molecular weight of 319.19 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 91647854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).