2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid

C12H19N3O8 — CID 146644678

IUPAC2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid
SMILESCC1(N(C(=O)O)C(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C12H19N3O8/c1-12(15(10(20)21)11(22)23)6-13(4-8(16)17)2-3-14(7-12)5-9(18)19/h2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQWUOKMKOEVRSHY-UHFFFAOYSA-N
MW333.30 g/mol
LogP-0.81
Rot. Bonds5

About 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid

2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid (PubChem CID 146644678) has the molecular formula C12H19N3O8 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid
PubChem CID146644678
Molecular FormulaC12H19N3O8
Molecular Weight333.30 g/mol
Exact Mass333.12
IUPAC Name2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid
SMILESCC1(N(C(=O)O)C(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C12H19N3O8/c1-12(15(10(20)21)11(22)23)6-13(4-8(16)17)2-3-14(7-12)5-9(18)19/h2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQWUOKMKOEVRSHY-UHFFFAOYSA-N
XLogP-0.81
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
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2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 171086966
1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90303007
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
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CID 157263533
CID 157263533
2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
CID 149028587
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid (CID 146644678) is 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid is CC1(N(C(=O)O)C(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1.
What is the InChIKey of 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid?
The InChIKey is QWUOKMKOEVRSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O8/c1-12(15(10(20)21)11(22)23)6-13(4-8(16)17)2-3-14(7-12)5-9(18)19/h2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid?
2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid has a molecular weight of 333.30 g/mol, XLogP of -0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-6-(dicarboxyamino)-6-methyl-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 146644678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).