butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate

C19H31NO2 — CID 118475732

IUPACbutyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate
SMILESCCCCOC(=O)[C@H](C(C)C)N(C)CCc1ccc(C)cc1
InChIInChI=1S/C19H31NO2/c1-6-7-14-22-19(21)18(15(2)3)20(5)13-12-17-10-8-16(4)9-11-17/h8-11,15,18H,6-7,12-14H2,1-5H3/t18-/m0/s1
InChIKeyIUIIMQBDHOPAKH-SFHVURJKSA-N
MW305.46 g/mol
LogP3.84
Rot. Bonds9

About butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate

butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate (PubChem CID 118475732) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Namebutyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate
PubChem CID118475732
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namebutyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate
SMILESCCCCOC(=O)[C@H](C(C)C)N(C)CCc1ccc(C)cc1
InChIInChI=1S/C19H31NO2/c1-6-7-14-22-19(21)18(15(2)3)20(5)13-12-17-10-8-16(4)9-11-17/h8-11,15,18H,6-7,12-14H2,1-5H3/t18-/m0/s1
InChIKeyIUIIMQBDHOPAKH-SFHVURJKSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
CID 129091921
benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
CID 126567137
butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 118476046
benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol
CID 159226006
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
butyl 2-[methyl-(4-methylbenzoyl)amino]acetate
CID 91710677
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
N-(1-aminopropan-2-yl)-N-methyl-4-(4-methylphenyl)butanamide
CID 119584493
N-(1-aminopropan-2-yl)-N-methyl-5-(4-methylphenyl)pentanamide
CID 119582075

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate?
The IUPAC name of butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate (CID 118475732) is butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate.
What is the SMILES notation for butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate?
The canonical SMILES for butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate is CCCCOC(=O)[C@H](C(C)C)N(C)CCc1ccc(C)cc1.
What is the InChIKey of butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate?
The InChIKey is IUIIMQBDHOPAKH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31NO2/c1-6-7-14-22-19(21)18(15(2)3)20(5)13-12-17-10-8-16(4)9-11-17/h8-11,15,18H,6-7,12-14H2,1-5H3/t18-/m0/s1.
What are the key properties of butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate?
butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate has a molecular weight of 305.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate is sourced from PubChem (CID 118475732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).