methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate

C12H22N2O3 — CID 115447658

IUPACmethyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C1(CN)CCC1)C(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)9(10(15)17-3)14-11(16)12(7-13)5-4-6-12/h8-9H,4-7,13H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyDUFQUETTZIMGDW-VIFPVBQESA-N
MW242.32 g/mol
LogP0.43
Rot. Bonds5

About methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate (PubChem CID 115447658) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate
PubChem CID115447658
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C1(CN)CCC1)C(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)9(10(15)17-3)14-11(16)12(7-13)5-4-6-12/h8-9H,4-7,13H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyDUFQUETTZIMGDW-VIFPVBQESA-N
XLogP0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylpentanoate
CID 113358128
methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate
CID 80589000
methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate
CID 83071488
(2R)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 115435215
1-(aminomethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclohexane-1-carboxamide
CID 115438007
1-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)cyclopentane-1-carboxamide
CID 64631433
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 113311705
1-(aminomethyl)-N-(5-methylhexan-2-yl)cyclohexane-1-carboxamide
CID 63926094
1-(aminomethyl)-N-octan-2-ylcyclobutane-1-carboxamide
CID 80587125
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]hexanoic acid
CID 82847028
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
1-(aminomethyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 115448741

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate (CID 115447658) is methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C1(CN)CCC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate?
The InChIKey is DUFQUETTZIMGDW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)9(10(15)17-3)14-11(16)12(7-13)5-4-6-12/h8-9H,4-7,13H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate has a molecular weight of 242.32 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 115447658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).