methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate

C17H25NO2 — CID 43425691

IUPACmethyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(c1ccc(C)cc1)C1CC1)C(C)C
InChIInChI=1S/C17H25NO2/c1-11(2)15(17(19)20-4)18-16(14-9-10-14)13-7-5-12(3)6-8-13/h5-8,11,14-16,18H,9-10H2,1-4H3/t15-,16?/m0/s1
InChIKeyJKXBKYNWTDGKLM-VYRBHSGPSA-N
MW275.39 g/mol
LogP3.23
Rot. Bonds6

About methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate

methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate (PubChem CID 43425691) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate
PubChem CID43425691
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(c1ccc(C)cc1)C1CC1)C(C)C
InChIInChI=1S/C17H25NO2/c1-11(2)15(17(19)20-4)18-16(14-9-10-14)13-7-5-12(3)6-8-13/h5-8,11,14-16,18H,9-10H2,1-4H3/t15-,16?/m0/s1
InChIKeyJKXBKYNWTDGKLM-VYRBHSGPSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
CID 60722411
N-[cyclopropyl-(4-methylphenyl)methyl]-3-methylbutan-2-amine
CID 43773888
2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 106344221
1-cyclopropyl-N-[cyclopropyl-(4-methylphenyl)methyl]ethanamine
CID 43776551
methyl 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]propanoate
CID 60666904
(2R)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]propan-1-ol
CID 114987207
methyl 2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-methylpropanoate
CID 43787162
N-tert-butyl-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]propanamide
CID 115576043
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 64604426
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
methyl 2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-4-methylpentanoate
CID 43782293

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate (CID 43425691) is methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(c1ccc(C)cc1)C1CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate?
The InChIKey is JKXBKYNWTDGKLM-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11(2)15(17(19)20-4)18-16(14-9-10-14)13-7-5-12(3)6-8-13/h5-8,11,14-16,18H,9-10H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate has a molecular weight of 275.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43425691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).