(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate

C28H30N3O10-5 — CID 59895625

IUPAC(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])[C@@H](Cc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C28H35N3O10/c32-24(33)17-29(11-13-30(18-25(34)35)22(27(38)39)15-20-7-3-1-4-8-20)12-14-31(19-26(36)37)23(28(40)41)16-21-9-5-2-6-10-21/h1-10,22-23H,11-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5/t22-,23-/m0/s1
InChIKeyXYEXBSDRUWZLCM-GOTSBHOMSA-I
MW568.56 g/mol
LogP-6.14
Rot. Bonds20

About (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate

(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate (PubChem CID 59895625) has the molecular formula C28H30N3O10-5 and a molecular weight of 568.56 g/mol. Its IUPAC name is (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate
PubChem CID59895625
Molecular FormulaC28H30N3O10-5
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])[C@@H](Cc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C28H35N3O10/c32-24(33)17-29(11-13-30(18-25(34)35)22(27(38)39)15-20-7-3-1-4-8-20)12-14-31(19-26(36)37)23(28(40)41)16-21-9-5-2-6-10-21/h1-10,22-23H,11-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5/t22-,23-/m0/s1
InChIKeyXYEXBSDRUWZLCM-GOTSBHOMSA-I
XLogP-6.14
TPSA210.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 5-6.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

disodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+)
CID 71317022
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
CID 10234221
(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate
CID 59895643
disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane
CID 160746325
2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 159707489
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 23386432
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
disodium;2-benzylpropanedioate
CID 141289309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate (CID 59895625) is (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate is O=C([O-])CN(CCN(CC(=O)[O-])[C@@H](Cc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate?
The InChIKey is XYEXBSDRUWZLCM-GOTSBHOMSA-I. The full InChI is InChI=1S/C28H35N3O10/c32-24(33)17-29(11-13-30(18-25(34)35)22(27(38)39)15-20-7-3-1-4-8-20)12-14-31(19-26(36)37)23(28(40)41)16-21-9-5-2-6-10-21/h1-10,22-23H,11-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate?
(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate has a molecular weight of 568.56 g/mol, XLogP of -6.14, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59895625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).