4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid

C14H28N2O3 — CID 65287842

IUPAC4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
SMILESCCC(CC)NC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-12(5-2)16-13(17)10-15-9-8-11(3)6-7-14(18)19/h11-12,15H,4-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyZHPTXHHROJNCNS-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.77
Rot. Bonds11

About 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid

4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid (PubChem CID 65287842) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
PubChem CID65287842
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
SMILESCCC(CC)NC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-12(5-2)16-13(17)10-15-9-8-11(3)6-7-14(18)19/h11-12,15H,4-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyZHPTXHHROJNCNS-UHFFFAOYSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.77
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

6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289945
6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65287399
6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289552
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
CID 65289786
6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289979
4-methyl-6-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]hexanoic acid
CID 65289853
2-(3-aminopropylamino)-N-pentan-3-ylacetamide
CID 62273335
4-(hexan-3-ylamino)-4-oxobutanoic acid
CID 62118536
N-pentan-3-yl-2-(2-phenylethylamino)acetamide
CID 60671321
3-methyl-5-oxo-5-(pentan-3-ylamino)pentanoic acid
CID 62966244
2-(3-methylsulfanylpropylamino)-N-pentan-3-ylacetamide
CID 63964494

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid (CID 65287842) is 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid is CCC(CC)NC(=O)CNCCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid?
The InChIKey is ZHPTXHHROJNCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-12(5-2)16-13(17)10-15-9-8-11(3)6-7-14(18)19/h11-12,15H,4-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid?
4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid is sourced from PubChem (CID 65287842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).