methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate

C14H29NO3 — CID 81412380

IUPACmethyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NCC(CC)(CC)CO)C(=O)OC
InChIInChI=1S/C14H29NO3/c1-6-11(4)12(13(17)18-5)15-9-14(7-2,8-3)10-16/h11-12,15-16H,6-10H2,1-5H3
InChIKeyDLNMCFYXDMVKSL-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.96
Rot. Bonds9

About methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate

methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate (PubChem CID 81412380) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate
PubChem CID81412380
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Namemethyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NCC(CC)(CC)CO)C(=O)OC
InChIInChI=1S/C14H29NO3/c1-6-11(4)12(13(17)18-5)15-9-14(7-2,8-3)10-16/h11-12,15-16H,6-10H2,1-5H3
InChIKeyDLNMCFYXDMVKSL-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopropylmethylamino)-3-methylpentanoate
CID 43732464
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
2-[(but-3-yn-2-ylamino)methyl]-2-ethylbutan-1-ol
CID 114415502
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl 2-(2-hydroxyethoxycarbonylamino)-3-methylpentanoate
CID 79345601
3-amino-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbutanamide
CID 106255599
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
methyl (2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 10736256
methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate
CID 139616359
methyl 2-(1-methoxypropan-2-ylamino)-3-methylpentanoate
CID 62535658
methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
2-ethyl-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]butan-1-ol
CID 81418924

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate (CID 81412380) is methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate is CCC(C)C(NCC(CC)(CC)CO)C(=O)OC.
What is the InChIKey of methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate?
The InChIKey is DLNMCFYXDMVKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-6-11(4)12(13(17)18-5)15-9-14(7-2,8-3)10-16/h11-12,15-16H,6-10H2,1-5H3.
What are the key properties of methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate?
methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate has a molecular weight of 259.39 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate is sourced from PubChem (CID 81412380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).