propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate

C12H23NO3 — CID 161057043

IUPACpropan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate
SMILESCC(=O)CCC(NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H23NO3/c1-8(2)13-11(7-6-10(5)14)12(15)16-9(3)4/h8-9,11,13H,6-7H2,1-5H3
InChIKeyOCHUOEKWEPMECI-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.67
Rot. Bonds7

About propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate

propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate (PubChem CID 161057043) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate
PubChem CID161057043
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namepropan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate
SMILESCC(=O)CCC(NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H23NO3/c1-8(2)13-11(7-6-10(5)14)12(15)16-9(3)4/h8-9,11,13H,6-7H2,1-5H3
InChIKeyOCHUOEKWEPMECI-UHFFFAOYSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112681
(4S)-5-oxo-4-(propan-2-ylamino)hexanamide
CID 170374158
dipropan-2-yl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067350
methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
CID 87894989
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
propan-2-yl 2-acetamido-3-hydroxypropanoate
CID 75094884
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
(5S)-5-hydroxyhexan-2-one
CID 11491928
5-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]hexan-2-yl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 126704364

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate?
The IUPAC name of propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate (CID 161057043) is propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate.
What is the SMILES notation for propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate?
The canonical SMILES for propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate is CC(=O)CCC(NC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate?
The InChIKey is OCHUOEKWEPMECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(2)13-11(7-6-10(5)14)12(15)16-9(3)4/h8-9,11,13H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate?
propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate has a molecular weight of 229.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate is sourced from PubChem (CID 161057043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).