2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

C16H27N5O8 — CID 58864144

IUPAC2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESC/N=C(\N)NC1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C16H27N5O8/c1-18-16(17)19-9-2-3-10(20(5-12(22)23)6-13(24)25)11(4-9)21(7-14(26)27)8-15(28)29/h9-11H,2-8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H3,17,18,19)
InChIKeyLIJFCPAISLNKNV-UHFFFAOYSA-N
MW417.42 g/mol
LogP-2.25
Rot. Bonds11

About 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 58864144) has the molecular formula C16H27N5O8 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID58864144
Molecular FormulaC16H27N5O8
Molecular Weight417.42 g/mol
Exact Mass417.19
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESC/N=C(\N)NC1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C16H27N5O8/c1-18-16(17)19-9-2-3-10(20(5-12(22)23)6-13(24)25)11(4-9)21(7-14(26)27)8-15(28)29/h9-11H,2-8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H3,17,18,19)
InChIKeyLIJFCPAISLNKNV-UHFFFAOYSA-N
XLogP-2.25
TPSA206.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

tert-butyl N-methyl-N-[[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate
CID 170130568
1-[(1S,3S)-3-hydrazinylcyclopentyl]-2-methylguanidine
CID 170129585
2-[[2-[bis(carboxymethyl)amino]-4-(ethylsulfanylcarbamoyl)cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 155220939
tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate
CID 170129986
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
1-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439505
2-[carboxymethyl-[(3-methylcyclopentyl)carbamoyl]amino]acetic acid
CID 114548922
2-[[1-[(3,4-dimethylcyclohexyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122009847
2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine
CID 95903132
2-ethyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]guanidine
CID 124504714
2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530252
2-[[3-[(3,4-dimethylcyclohexyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122042518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (CID 58864144) is 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is C/N=C(\N)NC1CCC(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-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is LIJFCPAISLNKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O8/c1-18-16(17)19-9-2-3-10(20(5-12(22)23)6-13(24)25)11(4-9)21(7-14(26)27)8-15(28)29/h9-11H,2-8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H3,17,18,19).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 417.42 g/mol, XLogP of -2.25, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 58864144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).