6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid

C13H26N2O3 — CID 79810581

IUPAC6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)C(C)(N)CC)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-10(6-7-11(16)17)8-9-15-12(18)13(3,14)5-2/h10H,4-9,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeySPSIUZNDRQHSNS-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.51
Rot. Bonds9

About 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid

6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid (PubChem CID 79810581) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid
PubChem CID79810581
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)C(C)(N)CC)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-10(6-7-11(16)17)8-9-15-12(18)13(3,14)5-2/h10H,4-9,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeySPSIUZNDRQHSNS-UHFFFAOYSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3-amino-2,2-dimethylpropanoyl)amino]-4-ethylhexanoic acid
CID 113307665
6-[(2-amino-2-methylbutanoyl)amino]-4-methylhexanoic acid
CID 79812135
4-[2-[(2-amino-2-methylbutanoyl)amino]ethyl]-5,5-dimethylhexanoic acid
CID 79811017
6-[(2-amino-2-methylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 79812253
2-amino-N-[3-(dimethylamino)-3-oxopropyl]-2-methylbutanamide
CID 79797030
3-(2,2-diaminobutanoylamino)propanoic acid
CID 19365664
4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid
CID 79261708
4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
CID 77033094
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid
CID 113464801
2-amino-2-methyl-N-(2-methylsulfanylethyl)butanamide
CID 79811350
4-[2-[(3-amino-2,2,3-trimethylbutanoyl)amino]ethyl]-5-methylhexanoic acid
CID 65266918

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid (CID 79810581) is 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid is CCC(CCNC(=O)C(C)(N)CC)CCC(=O)O.
What is the InChIKey of 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid?
The InChIKey is SPSIUZNDRQHSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-10(6-7-11(16)17)8-9-15-12(18)13(3,14)5-2/h10H,4-9,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid?
6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid is sourced from PubChem (CID 79810581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).