2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid

C16H33N3O8P2 — CID 102434260

IUPAC2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid
SMILESCCP(=O)(O)CN1CCN(CP(=O)(O)CC)CC(C)(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C16H33N3O8P2/c1-4-28(24,25)12-17-6-7-18(13-29(26,27)5-2)11-16(3,10-17)19(8-14(20)21)9-15(22)23/h4-13H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyMQRZDJHFFWRAKE-UHFFFAOYSA-N
MW457.40 g/mol
LogP0.33
Rot. Bonds11

About 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid

2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 102434260) has the molecular formula C16H33N3O8P2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid
PubChem CID102434260
Molecular FormulaC16H33N3O8P2
Molecular Weight457.40 g/mol
Exact Mass457.17
IUPAC Name2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid
SMILESCCP(=O)(O)CN1CCN(CP(=O)(O)CC)CC(C)(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C16H33N3O8P2/c1-4-28(24,25)12-17-6-7-18(13-29(26,27)5-2)11-16(3,10-17)19(8-14(20)21)9-15(22)23/h4-13H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyMQRZDJHFFWRAKE-UHFFFAOYSA-N
XLogP0.33
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium
CID 159168710
3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
CID 171418638
2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid
CID 146644678
gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid
CID 71466549
4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid
CID 58599837
(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
CID 175613741
3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
CID 159982674
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
cyclobutane;ethylphosphonic acid;propane;propanoic acid
CID 158645124
diethylphosphinic acid
CID 123698390
holmium-166(3+);[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
CID 10327494
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942

Frequently Asked Questions

What is the IUPAC name of 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid (CID 102434260) is 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid is CCP(=O)(O)CN1CCN(CP(=O)(O)CC)CC(C)(N(CC(=O)O)CC(=O)O)C1.
What is the InChIKey of 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid?
The InChIKey is MQRZDJHFFWRAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O8P2/c1-4-28(24,25)12-17-6-7-18(13-29(26,27)5-2)11-16(3,10-17)19(8-14(20)21)9-15(22)23/h4-13H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid?
2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 457.40 g/mol, XLogP of 0.33, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 102434260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).