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

C14H23N3O8 — CID 143373563

IUPAC3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid
SMILESO=C(O)CCC1(N(CC(=O)O)CC(=O)O)CNCCN(CC(=O)O)C1
InChIInChI=1S/C14H23N3O8/c18-10(19)1-2-14(17(6-12(22)23)7-13(24)25)8-15-3-4-16(9-14)5-11(20)21/h15H,1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyZKDAGFZSXZQTQP-UHFFFAOYSA-N
MW361.35 g/mol
LogP-1.95
Rot. Bonds10

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

3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid (PubChem CID 143373563) has the molecular formula C14H23N3O8 and a molecular weight of 361.35 g/mol. Its IUPAC name is 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid
PubChem CID143373563
Molecular FormulaC14H23N3O8
Molecular Weight361.35 g/mol
Exact Mass361.15
IUPAC Name3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid
SMILESO=C(O)CCC1(N(CC(=O)O)CC(=O)O)CNCCN(CC(=O)O)C1
InChIInChI=1S/C14H23N3O8/c18-10(19)1-2-14(17(6-12(22)23)7-13(24)25)8-15-3-4-16(9-14)5-11(20)21/h15H,1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyZKDAGFZSXZQTQP-UHFFFAOYSA-N
XLogP-1.95
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
The IUPAC name of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid (CID 143373563) is 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid.
What is the SMILES notation for 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
The canonical SMILES for 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid is O=C(O)CCC1(N(CC(=O)O)CC(=O)O)CNCCN(CC(=O)O)C1.
What is the InChIKey of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
The InChIKey is ZKDAGFZSXZQTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O8/c18-10(19)1-2-14(17(6-12(22)23)7-13(24)25)8-15-3-4-16(9-14)5-11(20)21/h15H,1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid has a molecular weight of 361.35 g/mol, XLogP of -1.95, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis(carboxymethyl)amino]-1-(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid is sourced from PubChem (CID 143373563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).