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

C16H29N3O6 — CID 70790376

IUPAC3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid
SMILESCCN1CCN(CC(=O)O)CC(CCC(=O)O)(N(CC)CC(=O)O)C1
InChIInChI=1S/C16H29N3O6/c1-3-17-7-8-18(9-14(22)23)12-16(11-17,6-5-13(20)21)19(4-2)10-15(24)25/h3-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyZAJZHPUMKLOCBA-UHFFFAOYSA-N
MW359.42 g/mol
LogP-0.28
Rot. Bonds10

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

3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid (PubChem CID 70790376) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid
PubChem CID70790376
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid
SMILESCCN1CCN(CC(=O)O)CC(CCC(=O)O)(N(CC)CC(=O)O)C1
InChIInChI=1S/C16H29N3O6/c1-3-17-7-8-18(9-14(22)23)12-16(11-17,6-5-13(20)21)19(4-2)10-15(24)25/h3-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyZAJZHPUMKLOCBA-UHFFFAOYSA-N
XLogP-0.28
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
The IUPAC name of 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid (CID 70790376) is 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid is CCN1CCN(CC(=O)O)CC(CCC(=O)O)(N(CC)CC(=O)O)C1.
What is the InChIKey of 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
The InChIKey is ZAJZHPUMKLOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-3-17-7-8-18(9-14(22)23)12-16(11-17,6-5-13(20)21)19(4-2)10-15(24)25/h3-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid?
3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid has a molecular weight of 359.42 g/mol, XLogP of -0.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid is sourced from PubChem (CID 70790376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).