3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid

C18H31N3O8 — CID 134194833

IUPAC3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid
SMILESCN(C)C1CCCCC1N(CC(=O)O)CC(CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H31N3O8/c1-19(2)13-5-3-4-6-14(13)21(11-18(28)29)8-12(7-15(22)23)20(9-16(24)25)10-17(26)27/h12-14H,3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyQNHSYQDLWWAAHO-UHFFFAOYSA-N
MW417.46 g/mol
LogP-0.44
Rot. Bonds13

About 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid

3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid (PubChem CID 134194833) has the molecular formula C18H31N3O8 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid
PubChem CID134194833
Molecular FormulaC18H31N3O8
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid
SMILESCN(C)C1CCCCC1N(CC(=O)O)CC(CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H31N3O8/c1-19(2)13-5-3-4-6-14(13)21(11-18(28)29)8-12(7-15(22)23)20(9-16(24)25)10-17(26)27/h12-14H,3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyQNHSYQDLWWAAHO-UHFFFAOYSA-N
XLogP-0.44
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
CID 154946317
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid
CID 129093130
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 142509221
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
CID 15338669
2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid
CID 87106569
2-[(2-methylcyclopentyl)-(2-methylpropyl)amino]acetic acid
CID 65064207
2-[cyclopentyl(2-methylpropyl)amino]acetic acid
CID 60835237
2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 23594176
2-[(2,3-dimethylcyclohexyl)-(2-methylpropyl)amino]acetic acid
CID 65064000
2-[carboxymethyl-[2-[2,2-dimethylpropyl(ethyl)amino]cyclohexyl]amino]acetic acid
CID 58038728
1-[[2-[bis(2-oxopropyl)amino]cyclohexyl]-[2-[bis(2-oxopropyl)amino]propyl]amino]propan-2-one
CID 59227289

Frequently Asked Questions

What is the IUPAC name of 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid?
The IUPAC name of 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid (CID 134194833) is 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid.
What is the SMILES notation for 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid?
The canonical SMILES for 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid is CN(C)C1CCCCC1N(CC(=O)O)CC(CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid?
The InChIKey is QNHSYQDLWWAAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O8/c1-19(2)13-5-3-4-6-14(13)21(11-18(28)29)8-12(7-15(22)23)20(9-16(24)25)10-17(26)27/h12-14H,3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid?
3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid has a molecular weight of 417.46 g/mol, XLogP of -0.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid is sourced from PubChem (CID 134194833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).