2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid

C21H35N3O12 — CID 54342749

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESCCOC(=O)CC[C@@H](C(=O)OCC)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H35N3O12/c1-3-35-20(33)6-5-15(21(34)36-4-2)24(9-7-22(11-16(25)26)12-17(27)28)10-8-23(13-18(29)30)14-19(31)32/h15H,3-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t15-/m0/s1
InChIKeyUADOEJQCIJRIKC-HNNXBMFYSA-N
MW521.52 g/mol
LogP-1.49
Rot. Bonds21

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 54342749) has the molecular formula C21H35N3O12 and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID54342749
Molecular FormulaC21H35N3O12
Molecular Weight521.52 g/mol
Exact Mass521.22
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESCCOC(=O)CC[C@@H](C(=O)OCC)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H35N3O12/c1-3-35-20(33)6-5-15(21(34)36-4-2)24(9-7-22(11-16(25)26)12-17(27)28)10-8-23(13-18(29)30)14-19(31)32/h15H,3-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t15-/m0/s1
InChIKeyUADOEJQCIJRIKC-HNNXBMFYSA-N
XLogP-1.49
TPSA211.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 54342749) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid is CCOC(=O)CC[C@@H](C(=O)OCC)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is UADOEJQCIJRIKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H35N3O12/c1-3-35-20(33)6-5-15(21(34)36-4-2)24(9-7-22(11-16(25)26)12-17(27)28)10-8-23(13-18(29)30)14-19(31)32/h15H,3-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t15-/m0/s1.
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 521.52 g/mol, XLogP of -1.49, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 54342749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).