2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid

C16H28N4O8 — CID 66688883

IUPAC2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid
SMILESN[C@@H]1CCCC[C@@]1(N)C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H28N4O8/c17-10-3-1-2-4-16(10,18)11(20(8-14(25)26)9-15(27)28)5-19(6-12(21)22)7-13(23)24/h10-11H,1-9,17-18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t10-,11?,16+/m1/s1
InChIKeyNEFMLPLSRKTLKH-JHRGVEIRSA-N
MW404.42 g/mol
LogP-2.10
Rot. Bonds12

About 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 66688883) has the molecular formula C16H28N4O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid
PubChem CID66688883
Molecular FormulaC16H28N4O8
Molecular Weight404.42 g/mol
Exact Mass404.19
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid
SMILESN[C@@H]1CCCC[C@@]1(N)C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H28N4O8/c17-10-3-1-2-4-16(10,18)11(20(8-14(25)26)9-15(27)28)5-19(6-12(21)22)7-13(23)24/h10-11H,1-9,17-18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t10-,11?,16+/m1/s1
InChIKeyNEFMLPLSRKTLKH-JHRGVEIRSA-N
XLogP-2.10
TPSA207.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid (CID 66688883) is 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid is N[C@@H]1CCCC[C@@]1(N)C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is NEFMLPLSRKTLKH-JHRGVEIRSA-N. The full InChI is InChI=1S/C16H28N4O8/c17-10-3-1-2-4-16(10,18)11(20(8-14(25)26)9-15(27)28)5-19(6-12(21)22)7-13(23)24/h10-11H,1-9,17-18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t10-,11?,16+/m1/s1.
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 404.42 g/mol, XLogP of -2.10, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-2-[(1S,2R)-1,2-diaminocyclohexyl]ethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 66688883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).