2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate

C15H29NO3 — CID 158238872

IUPAC2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate
SMILESCC(C)COC(=O)CC(CCCCN)C(=O)C(C)C
InChIInChI=1S/C15H29NO3/c1-11(2)10-19-14(17)9-13(7-5-6-8-16)15(18)12(3)4/h11-13H,5-10,16H2,1-4H3
InChIKeyHILJFUGAMOJWNG-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.55
Rot. Bonds10

About 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate

2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate (PubChem CID 158238872) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate
PubChem CID158238872
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate
SMILESCC(C)COC(=O)CC(CCCCN)C(=O)C(C)C
InChIInChI=1S/C15H29NO3/c1-11(2)10-19-14(17)9-13(7-5-6-8-16)15(18)12(3)4/h11-13H,5-10,16H2,1-4H3
InChIKeyHILJFUGAMOJWNG-UHFFFAOYSA-N
XLogP2.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606
(4S)-4-ethyl-2,9-dimethyldecan-3-one
CID 164954852
2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
CID 126570715
(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one
CID 177276653
2-methylpropyl 2-ethylnonanoate
CID 175297252
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one
CID 156804456
7-amino-2,4-dimethylheptan-3-one
CID 116613359
6-amino-2-ethylhexanoic acid;azane
CID 88821488

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate?
The IUPAC name of 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate (CID 158238872) is 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate.
What is the SMILES notation for 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate?
The canonical SMILES for 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate is CC(C)COC(=O)CC(CCCCN)C(=O)C(C)C.
What is the InChIKey of 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate?
The InChIKey is HILJFUGAMOJWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-11(2)10-19-14(17)9-13(7-5-6-8-16)15(18)12(3)4/h11-13H,5-10,16H2,1-4H3.
What are the key properties of 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate?
2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate has a molecular weight of 271.40 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate is sourced from PubChem (CID 158238872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).