2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid

C16H32N2O3 — CID 65289301

IUPAC2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid
SMILESCCCCCNC(=O)C(C)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-5-6-7-11-17-15(19)14(4)18-13(3)10-8-9-12(2)16(20)21/h12-14,18H,5-11H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyHHOALLAOYSDFRF-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.55
Rot. Bonds12

About 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid

2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid (PubChem CID 65289301) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid
PubChem CID65289301
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid
SMILESCCCCCNC(=O)C(C)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-5-6-7-11-17-15(19)14(4)18-13(3)10-8-9-12(2)16(20)21/h12-14,18H,5-11H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyHHOALLAOYSDFRF-UHFFFAOYSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(octan-2-ylamino)-N-pentylpropanamide
CID 61476673
N-butyl-2-(heptan-2-ylamino)propanamide
CID 54950626
N-(3-methylbutyl)-2-(octan-2-ylamino)propanamide
CID 61476708
(2R)-2-[[(2S)-1-(butylamino)-1-oxopropan-2-yl]amino]pentanoic acid
CID 129365438
2-(nonan-2-ylamino)propanoic acid
CID 61499682
2-[[1-(butylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 43467320
2-methyl-6-(propan-2-ylamino)heptanoic acid
CID 65288979
2-(pent-4-en-2-ylamino)-N-pentylpropanamide
CID 115632132
2-methyl-N-nonyldecanamide
CID 141429494
heptane;2-methylheptadecanoic acid
CID 175511035
methanol;2-methylheptanoic acid
CID 174821979
2-(pentan-2-ylamino)hexanoic acid
CID 103231809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid (CID 65289301) is 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid is CCCCCNC(=O)C(C)NC(C)CCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid?
The InChIKey is HHOALLAOYSDFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-6-7-11-17-15(19)14(4)18-13(3)10-8-9-12(2)16(20)21/h12-14,18H,5-11H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid?
2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid has a molecular weight of 300.44 g/mol, XLogP of 2.55, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid is sourced from PubChem (CID 65289301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).