2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid

C17H27N3O9S — CID 155220939

IUPAC2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESCCSNC(=O)C1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C17H27N3O9S/c1-2-30-18-17(29)10-3-4-11(19(6-13(21)22)7-14(23)24)12(5-10)20(8-15(25)26)9-16(27)28/h10-12H,2-9H2,1H3,(H,18,29)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyFJTCRRMATWTOLU-UHFFFAOYSA-N
MW449.48 g/mol
LogP-0.75
Rot. Bonds13

About 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 155220939) has the molecular formula C17H27N3O9S and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID155220939
Molecular FormulaC17H27N3O9S
Molecular Weight449.48 g/mol
Exact Mass449.15
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESCCSNC(=O)C1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C17H27N3O9S/c1-2-30-18-17(29)10-3-4-11(19(6-13(21)22)7-14(23)24)12(5-10)20(8-15(25)26)9-16(27)28/h10-12H,2-9H2,1H3,(H,18,29)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyFJTCRRMATWTOLU-UHFFFAOYSA-N
XLogP-0.75
TPSA184.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid (CID 155220939) is 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid is CCSNC(=O)C1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is FJTCRRMATWTOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O9S/c1-2-30-18-17(29)10-3-4-11(19(6-13(21)22)7-14(23)24)12(5-10)20(8-15(25)26)9-16(27)28/h10-12H,2-9H2,1H3,(H,18,29)(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 449.48 g/mol, XLogP of -0.75, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 155220939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).