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

C21H29N3O10 — CID 11340658

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C21H29N3O10/c25-17(26)10-22(6-7-23(11-18(27)28)12-19(29)30)9-16(8-15-4-2-1-3-5-15)24(13-20(31)32)14-21(33)34/h1-5,16H,6-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyQAWHECZOIIEXPW-UHFFFAOYSA-N
MW483.47 g/mol
LogP-1.07
Rot. Bonds18

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid (PubChem CID 11340658) has the molecular formula C21H29N3O10 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid
PubChem CID11340658
Molecular FormulaC21H29N3O10
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C21H29N3O10/c25-17(26)10-22(6-7-23(11-18(27)28)12-19(29)30)9-16(8-15-4-2-1-3-5-15)24(13-20(31)32)14-21(33)34/h1-5,16H,6-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyQAWHECZOIIEXPW-UHFFFAOYSA-N
XLogP-1.07
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid (CID 11340658) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid?
The InChIKey is QAWHECZOIIEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O10/c25-17(26)10-22(6-7-23(11-18(27)28)12-19(29)30)9-16(8-15-4-2-1-3-5-15)24(13-20(31)32)14-21(33)34/h1-5,16H,6-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid has a molecular weight of 483.47 g/mol, XLogP of -1.07, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-phenylpropyl]amino]acetic acid is sourced from PubChem (CID 11340658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).