tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate

C15H31NO2 — CID 86641982

IUPACtert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO2/c1-11(2)9-12(16-10-14(3,4)5)13(17)18-15(6,7)8/h11-12,16H,9-10H2,1-8H3/t12-/m0/s1
InChIKeyOHGCYVXAEGILFZ-LBPRGKRZSA-N
MW257.42 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate

tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate (PubChem CID 86641982) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
PubChem CID86641982
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Nametert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO2/c1-11(2)9-12(16-10-14(3,4)5)13(17)18-15(6,7)8/h11-12,16H,9-10H2,1-8H3/t12-/m0/s1
InChIKeyOHGCYVXAEGILFZ-LBPRGKRZSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
CID 67347167
tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate
CID 42638854
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
methyl 2-[(2-hydroxy-3-methoxy-2-methyl-3-oxopropyl)amino]-4-methylpentanoate
CID 104644259
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
CID 25059998
tert-butyl 2-(2-methylpropylamino)pentanoate
CID 75458085
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate (CID 86641982) is tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate is CC(C)C[C@H](NCC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate?
The InChIKey is OHGCYVXAEGILFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H31NO2/c1-11(2)9-12(16-10-14(3,4)5)13(17)18-15(6,7)8/h11-12,16H,9-10H2,1-8H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate?
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate has a molecular weight of 257.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate is sourced from PubChem (CID 86641982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).