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

C21H29N3O10 — CID 51032861

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

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

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid (PubChem CID 51032861) has the molecular formula C21H29N3O10 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
PubChem CID51032861
Molecular FormulaC21H29N3O10
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(Cc1ccccc1)C(=O)O)CC(=O)O
InChIInChI=1S/C21H29N3O10/c25-17(26)11-22(12-18(27)28)6-8-24(9-7-23(13-19(29)30)14-20(31)32)16(21(33)34)10-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyYIYCUMAHCGOJRV-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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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
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
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
CID 87470425
(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59895616
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
2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 20717309
CID 160513351
CID 160513351
(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate
CID 59895625

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid (CID 51032861) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid is O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(Cc1ccccc1)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid?
The InChIKey is YIYCUMAHCGOJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O10/c25-17(26)11-22(12-18(27)28)6-8-24(9-7-23(13-19(29)30)14-20(31)32)16(21(33)34)10-15-4-2-1-3-5-15/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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid?
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic 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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 51032861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).