3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid

C11H11Cl2NO4 — CID 84746998

IUPAC3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO4/c12-7-2-1-6(5-8(7)13)10(11(17)18)14-4-3-9(15)16/h1-2,5,10,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyDNTMXVMCXBKFAJ-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.18
Rot. Bonds6

About 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid

3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid (PubChem CID 84746998) has the molecular formula C11H11Cl2NO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
PubChem CID84746998
Molecular FormulaC11H11Cl2NO4
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO4/c12-7-2-1-6(5-8(7)13)10(11(17)18)14-4-3-9(15)16/h1-2,5,10,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyDNTMXVMCXBKFAJ-UHFFFAOYSA-N
XLogP2.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[carboxy-(4-chlorophenyl)methyl]amino]propanoic acid
CID 82344898
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
2-(3,4-dichlorophenyl)-2-[2-(diethylamino)ethylamino]acetic acid
CID 60994785
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)acetic acid
CID 54894927
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
CID 84746174
3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
CID 84747535
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
2-(3-bromo-4-chlorophenyl)-2-(2-methoxyethylamino)acetic acid
CID 83229877
3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid
CID 110830643
2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81144933
2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
CID 106817664

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid (CID 84746998) is 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid is O=C(O)CCNC(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid?
The InChIKey is DNTMXVMCXBKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4/c12-7-2-1-6(5-8(7)13)10(11(17)18)14-4-3-9(15)16/h1-2,5,10,14H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid?
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid has a molecular weight of 292.12 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 84746998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).