2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid

C19H24ClN3O9 — CID 68869158

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)(NC(=O)CCl)C(=O)O)CC(=O)O
InChIInChI=1S/C19H24ClN3O9/c20-9-14(24)21-19(18(31)32,8-13-4-2-1-3-5-13)23(12-17(29)30)7-6-22(10-15(25)26)11-16(27)28/h1-5H,6-12H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyBPGIMKBGBRBELC-UHFFFAOYSA-N
MW473.87 g/mol
LogP-0.78
Rot. Bonds15

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid (PubChem CID 68869158) has the molecular formula C19H24ClN3O9 and a molecular weight of 473.87 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid
PubChem CID68869158
Molecular FormulaC19H24ClN3O9
Molecular Weight473.87 g/mol
Exact Mass473.12
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)(NC(=O)CCl)C(=O)O)CC(=O)O
InChIInChI=1S/C19H24ClN3O9/c20-9-14(24)21-19(18(31)32,8-13-4-2-1-3-5-13)23(12-17(29)30)7-6-22(10-15(25)26)11-16(27)28/h1-5H,6-12H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyBPGIMKBGBRBELC-UHFFFAOYSA-N
XLogP-0.78
TPSA184.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737
(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 99676698
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
CID 142676262
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
CID 174405810
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585
2-[(3-anilino-3-oxopropyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425180
2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid
CID 70283063

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid (CID 68869158) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid is O=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)(NC(=O)CCl)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid?
The InChIKey is BPGIMKBGBRBELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O9/c20-9-14(24)21-19(18(31)32,8-13-4-2-1-3-5-13)23(12-17(29)30)7-6-22(10-15(25)26)11-16(27)28/h1-5H,6-12H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid has a molecular weight of 473.87 g/mol, XLogP of -0.78, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 68869158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).