2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid

C13H22N2O5 — CID 115444316

IUPAC2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid
SMILESNCC1(C(=O)NC(CC(=O)O)C(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c14-8-13(5-3-1-2-4-6-13)12(20)15-9(11(18)19)7-10(16)17/h9H,1-8,14H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyIUVZPKWVTWLSIH-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.33
Rot. Bonds6

About 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid

2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid (PubChem CID 115444316) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid
PubChem CID115444316
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid
SMILESNCC1(C(=O)NC(CC(=O)O)C(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c14-8-13(5-3-1-2-4-6-13)12(20)15-9(11(18)19)7-10(16)17/h9H,1-8,14H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyIUVZPKWVTWLSIH-UHFFFAOYSA-N
XLogP0.33
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid
CID 115443955
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]-4-hydroxybutanoic acid
CID 115443988
(2R)-2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]hexanedioic acid
CID 107835682
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 113311705
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]pentanedioic acid
CID 113311657
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-methoxypropanoic acid
CID 113309539
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107825006
(2R)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 115435215
(2S)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 113309472
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]acetic acid
CID 115437637
1-(aminomethyl)-N-(5-methylhexan-2-yl)cyclohexane-1-carboxamide
CID 63926094
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 113310101

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid (CID 115444316) is 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid is NCC1(C(=O)NC(CC(=O)O)C(=O)O)CCCCCC1.
What is the InChIKey of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid?
The InChIKey is IUVZPKWVTWLSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c14-8-13(5-3-1-2-4-6-13)12(20)15-9(11(18)19)7-10(16)17/h9H,1-8,14H2,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid?
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid has a molecular weight of 286.33 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid is sourced from PubChem (CID 115444316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).