methyl (2S)-2-(3,3-dimethylbutylamino)propanoate

C10H21NO2 — CID 54129426

IUPACmethyl (2S)-2-(3,3-dimethylbutylamino)propanoate
SMILESCOC(=O)[C@H](C)NCCC(C)(C)C
InChIInChI=1S/C10H21NO2/c1-8(9(12)13-5)11-7-6-10(2,3)4/h8,11H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyNTHJFWOLTKTLDO-QMMMGPOBSA-N
MW187.28 g/mol
LogP1.57
Rot. Bonds4

About methyl (2S)-2-(3,3-dimethylbutylamino)propanoate

methyl (2S)-2-(3,3-dimethylbutylamino)propanoate (PubChem CID 54129426) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is methyl (2S)-2-(3,3-dimethylbutylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,3-dimethylbutylamino)propanoate
PubChem CID54129426
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namemethyl (2S)-2-(3,3-dimethylbutylamino)propanoate
SMILESCOC(=O)[C@H](C)NCCC(C)(C)C
InChIInChI=1S/C10H21NO2/c1-8(9(12)13-5)11-7-6-10(2,3)4/h8,11H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyNTHJFWOLTKTLDO-QMMMGPOBSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-methoxy-3-methylbutyl)amino]propanoate
CID 103033239
methyl 4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2,2-dimethylbutanoate
CID 54046049
methyl 2-(3,3,3-trifluoropropylamino)propanoate
CID 63226175
methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate
CID 58171891
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 2-(tetradecylamino)propanoate
CID 174995791
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
methyl 2-(3-trimethoxysilylpropylamino)propanoate
CID 90838923
methyl 2-[(3-ethoxy-3-oxopropyl)amino]propanoate
CID 61499632
methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate
CID 87814645

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,3-dimethylbutylamino)propanoate?
The IUPAC name of methyl (2S)-2-(3,3-dimethylbutylamino)propanoate (CID 54129426) is methyl (2S)-2-(3,3-dimethylbutylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(3,3-dimethylbutylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(3,3-dimethylbutylamino)propanoate is COC(=O)[C@H](C)NCCC(C)(C)C.
What is the InChIKey of methyl (2S)-2-(3,3-dimethylbutylamino)propanoate?
The InChIKey is NTHJFWOLTKTLDO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21NO2/c1-8(9(12)13-5)11-7-6-10(2,3)4/h8,11H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(3,3-dimethylbutylamino)propanoate?
methyl (2S)-2-(3,3-dimethylbutylamino)propanoate has a molecular weight of 187.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,3-dimethylbutylamino)propanoate is sourced from PubChem (CID 54129426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).