(2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C29H48N4O16 — CID 131732628

IUPAC(2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C22H31N3O11.C7H17NO5/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);4-13H,2-3H2,1H3/t17-;4-,5+,6+,7+/m10/s1
InChIKeyDXSHDJCEUHFPAP-NCYAOGOESA-N
MW708.71 g/mol
LogP-4.46
Rot. Bonds26

About (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

(2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 131732628) has the molecular formula C29H48N4O16 and a molecular weight of 708.71 g/mol. Its IUPAC name is (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID131732628
Molecular FormulaC29H48N4O16
Molecular Weight708.71 g/mol
Exact Mass708.31
IUPAC Name(2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C22H31N3O11.C7H17NO5/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);4-13H,2-3H2,1H3/t17-;4-,5+,6+,7+/m10/s1
InChIKeyDXSHDJCEUHFPAP-NCYAOGOESA-N
XLogP-4.46
TPSA318.63 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 5-4.46
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

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2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
disodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+)
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CID 174569187
CID 174569187
2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid
CID 69487467
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CID 87470425
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CID 14581799
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate
CID 163816077
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 131732628) is (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is DXSHDJCEUHFPAP-NCYAOGOESA-N. The full InChI is InChI=1S/C22H31N3O11.C7H17NO5/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);4-13H,2-3H2,1H3/t17-;4-,5+,6+,7+/m10/s1.
What are the key properties of (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
(2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 708.71 g/mol, XLogP of -4.46, 26 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 131732628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).