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

C13H17Cl3N2O3 — CID 91647853

IUPAC2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride
SMILESCC(C)(NCC(=O)NCC(=O)O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H16Cl2N2O3.ClH/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);1H
InChIKeyTXEAWLLQGXAQCB-UHFFFAOYSA-N
MW355.65 g/mol
LogP2.44
Rot. Bonds6

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

2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride (PubChem CID 91647853) has the molecular formula C13H17Cl3N2O3 and a molecular weight of 355.65 g/mol. Its IUPAC name is 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride
PubChem CID91647853
Molecular FormulaC13H17Cl3N2O3
Molecular Weight355.65 g/mol
Exact Mass354.03
IUPAC Name2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride
SMILESCC(C)(NCC(=O)NCC(=O)O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H16Cl2N2O3.ClH/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);1H
InChIKeyTXEAWLLQGXAQCB-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 52.44
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;hydrochloride?
The IUPAC name of 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride (CID 91647853) is 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride is CC(C)(NCC(=O)NCC(=O)O)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride?
The InChIKey is TXEAWLLQGXAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3.ClH/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);1H.
What are the key properties of 2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride?
2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 2.44, 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;hydrochloride is sourced from PubChem (CID 91647853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).