2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid

C18H32N2O8 — CID 154136395

IUPAC2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
SMILESCC(C)(C)OC(=O)C(N)(CCCCC(N)(C(=O)O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H32N2O8/c1-15(2,3)27-13(25)17(19,11(21)22)9-7-8-10-18(20,12(23)24)14(26)28-16(4,5)6/h7-10,19-20H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyKYQKSGZTSAMYBG-UHFFFAOYSA-N
MW404.46 g/mol
LogP0.79
Rot. Bonds9

About 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid

2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid (PubChem CID 154136395) has the molecular formula C18H32N2O8 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid.

Molecular Properties

Compound Name2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
PubChem CID154136395
Molecular FormulaC18H32N2O8
Molecular Weight404.46 g/mol
Exact Mass404.22
IUPAC Name2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
SMILESCC(C)(C)OC(=O)C(N)(CCCCC(N)(C(=O)O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H32N2O8/c1-15(2,3)27-13(25)17(19,11(21)22)9-7-8-10-18(20,12(23)24)14(26)28-16(4,5)6/h7-10,19-20H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyKYQKSGZTSAMYBG-UHFFFAOYSA-N
XLogP0.79
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
CID 141461632
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577
2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 142774967

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid?
The IUPAC name of 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid (CID 154136395) is 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid.
What is the SMILES notation for 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid?
The canonical SMILES for 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid is CC(C)(C)OC(=O)C(N)(CCCCC(N)(C(=O)O)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid?
The InChIKey is KYQKSGZTSAMYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O8/c1-15(2,3)27-13(25)17(19,11(21)22)9-7-8-10-18(20,12(23)24)14(26)28-16(4,5)6/h7-10,19-20H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid?
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid has a molecular weight of 404.46 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid is sourced from PubChem (CID 154136395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).