3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid

C16H27N3O8 — CID 121320851

IUPAC3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid
SMILESCCN1CCN(CC(=O)O)CC(CCC(=O)O)(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C16H27N3O8/c1-2-17-5-6-18(7-13(22)23)11-16(10-17,4-3-12(20)21)19(8-14(24)25)9-15(26)27/h2-11H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyMCVAIVNIQQQYSF-UHFFFAOYSA-N
MW389.41 g/mol
LogP-1.22
Rot. Bonds11

About 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid

3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid (PubChem CID 121320851) has the molecular formula C16H27N3O8 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid
PubChem CID121320851
Molecular FormulaC16H27N3O8
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid
SMILESCCN1CCN(CC(=O)O)CC(CCC(=O)O)(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C16H27N3O8/c1-2-17-5-6-18(7-13(22)23)11-16(10-17,4-3-12(20)21)19(8-14(24)25)9-15(26)27/h2-11H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyMCVAIVNIQQQYSF-UHFFFAOYSA-N
XLogP-1.22
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
The IUPAC name of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid (CID 121320851) is 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid.
What is the SMILES notation for 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
The canonical SMILES for 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid is CCN1CCN(CC(=O)O)CC(CCC(=O)O)(N(CC(=O)O)CC(=O)O)C1.
What is the InChIKey of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
The InChIKey is MCVAIVNIQQQYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O8/c1-2-17-5-6-18(7-13(22)23)11-16(10-17,4-3-12(20)21)19(8-14(24)25)9-15(26)27/h2-11H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid has a molecular weight of 389.41 g/mol, XLogP of -1.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid is sourced from PubChem (CID 121320851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).