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

C17H22N2O8 — CID 20717319

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CC(=O)O
InChIInChI=1S/C17H22N2O8/c20-14(21)9-18(10-15(22)23)6-7-19(11-16(24)25)13(17(26)27)8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyUBSFJCPIWSELPN-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.46
Rot. Bonds13

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid (PubChem CID 20717319) has the molecular formula C17H22N2O8 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
PubChem CID20717319
Molecular FormulaC17H22N2O8
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CC(=O)O
InChIInChI=1S/C17H22N2O8/c20-14(21)9-18(10-15(22)23)6-7-19(11-16(24)25)13(17(26)27)8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyUBSFJCPIWSELPN-UHFFFAOYSA-N
XLogP-0.46
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
CID 10234221
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
CID 87470425
2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 20717309
(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59895616
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate
CID 59895625
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid (CID 20717319) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid is O=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid?
The InChIKey is UBSFJCPIWSELPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O8/c20-14(21)9-18(10-15(22)23)6-7-19(11-16(24)25)13(17(26)27)8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid has a molecular weight of 382.37 g/mol, XLogP of -0.46, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20717319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).