methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate

C12H22N2O3 — CID 167414640

IUPACmethyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C(=O)N(C)[C@@H](C)CN)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(7-13)14(2)12(16)10(9-4-5-9)6-11(15)17-3/h8-10H,4-7,13H2,1-3H3/t8-,10-/m0/s1
InChIKeySMXWGINMKWTHQE-WPRPVWTQSA-N
MW242.32 g/mol
LogP0.38
Rot. Bonds6

About methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate

methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate (PubChem CID 167414640) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate
PubChem CID167414640
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C(=O)N(C)[C@@H](C)CN)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(7-13)14(2)12(16)10(9-4-5-9)6-11(15)17-3/h8-10H,4-7,13H2,1-3H3/t8-,10-/m0/s1
InChIKeySMXWGINMKWTHQE-WPRPVWTQSA-N
XLogP0.38
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate with MolForge

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Related Compounds

N-(1-aminopropan-2-yl)-3-cyclopentyl-N,2-dimethylpropanamide;hydrochloride
CID 119582687
(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid
CID 158019627
methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
methyl 3-[methyl(piperidin-4-yl)amino]butanoate
CID 43607263
methyl 4-amino-3-cyclohexylbutanoate
CID 66098715
methyl 3-cyclopropyl-3-methoxypropanoate
CID 10313241
N-(1-aminopropan-2-yl)-N-methylcyclobutanecarboxamide
CID 82503227
1-(1-aminopropan-2-yl)-3-cyclobutyl-1-methylurea
CID 82504241
N-(1-aminopropan-2-yl)-2-cycloheptyl-N-methylacetamide
CID 115737376
methyl 3-(dimethylamino)-3-(oxan-4-yl)propanoate
CID 116910252
4-amino-N-(dicyclopropylmethyl)-3-methoxy-N-methylbutanamide
CID 120590887
methyl 2-[2-cyclopropylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79507050

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate (CID 167414640) is methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate is COC(=O)C[C@H](C(=O)N(C)[C@@H](C)CN)C1CC1.
What is the InChIKey of methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate?
The InChIKey is SMXWGINMKWTHQE-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(7-13)14(2)12(16)10(9-4-5-9)6-11(15)17-3/h8-10H,4-7,13H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate?
methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate has a molecular weight of 242.32 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-cyclopropyl-4-oxobutanoate is sourced from PubChem (CID 167414640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).