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

C16H25N3O10 — CID 44634007

IUPAC3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid
SMILESO=C(O)CCC1(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C16H25N3O10/c20-11(21)1-2-16(19(7-14(26)27)8-15(28)29)9-17(5-12(22)23)3-4-18(10-16)6-13(24)25/h1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyZOHSAKZOEOGJDE-UHFFFAOYSA-N
MW419.39 g/mol
LogP-2.15
Rot. Bonds12

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

3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid (PubChem CID 44634007) has the molecular formula C16H25N3O10 and a molecular weight of 419.39 g/mol. Its IUPAC name is 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid
PubChem CID44634007
Molecular FormulaC16H25N3O10
Molecular Weight419.39 g/mol
Exact Mass419.15
IUPAC Name3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid
SMILESO=C(O)CCC1(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C16H25N3O10/c20-11(21)1-2-16(19(7-14(26)27)8-15(28)29)9-17(5-12(22)23)3-4-18(10-16)6-13(24)25/h1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyZOHSAKZOEOGJDE-UHFFFAOYSA-N
XLogP-2.15
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
The IUPAC name of 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid (CID 44634007) is 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid.
What is the SMILES notation for 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
The canonical SMILES for 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid is O=C(O)CCC1(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1.
What is the InChIKey of 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
The InChIKey is ZOHSAKZOEOGJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O10/c20-11(21)1-2-16(19(7-14(26)27)8-15(28)29)9-17(5-12(22)23)3-4-18(10-16)6-13(24)25/h1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid?
3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid has a molecular weight of 419.39 g/mol, XLogP of -2.15, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid is sourced from PubChem (CID 44634007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).