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

C20H30N4O9S — CID 87470425

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
SMILESNC(=S)NCCO.O=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CC(=O)O
InChIInChI=1S/C17H22N2O8.C3H8N2OS/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;4-3(7)5-1-2-6/h1-5,13H,6-11H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);6H,1-2H2,(H3,4,5,7)
InChIKeyFMWQNWUHNJOILW-UHFFFAOYSA-N
MW502.55 g/mol
LogP-1.65
Rot. Bonds15

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea (PubChem CID 87470425) has the molecular formula C20H30N4O9S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
PubChem CID87470425
Molecular FormulaC20H30N4O9S
Molecular Weight502.55 g/mol
Exact Mass502.17
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
SMILESNC(=S)NCCO.O=C(O)CN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CC(=O)O
InChIInChI=1S/C17H22N2O8.C3H8N2OS/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;4-3(7)5-1-2-6/h1-5,13H,6-11H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);6H,1-2H2,(H3,4,5,7)
InChIKeyFMWQNWUHNJOILW-UHFFFAOYSA-N
XLogP-1.65
TPSA213.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 5-1.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
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-[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
(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-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea (CID 87470425) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea is NC(=S)NCCO.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;2-hydroxyethylthiourea?
The InChIKey is FMWQNWUHNJOILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O8.C3H8N2OS/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;4-3(7)5-1-2-6/h1-5,13H,6-11H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);6H,1-2H2,(H3,4,5,7).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea has a molecular weight of 502.55 g/mol, XLogP of -1.65, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea is sourced from PubChem (CID 87470425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).