4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid

C15H30N2O3 — CID 77033094

IUPAC4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNC(=O)C(N)C(C)(C)C)CCC(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-6-11(7-8-12(18)19)9-10-17-14(20)13(16)15(2,3)4/h11,13H,5-10,16H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyDSXHLTOJEWQXOS-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.15
Rot. Bonds9

About 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid

4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid (PubChem CID 77033094) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
PubChem CID77033094
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNC(=O)C(N)C(C)(C)C)CCC(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-6-11(7-8-12(18)19)9-10-17-14(20)13(16)15(2,3)4/h11,13H,5-10,16H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyDSXHLTOJEWQXOS-UHFFFAOYSA-N
XLogP2.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
4-[2-[2-(aminomethyl)pentanoylamino]ethyl]heptanoic acid
CID 65228716
4-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]heptanoic acid
CID 65459094
4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
CID 83113037
4-[2-[[(2R)-2-aminopentanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 107569825
2-amino-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 76927682
(2R)-2-amino-N-[2-(2-hydroxyethyl)pentyl]-3,3-dimethylbutanamide
CID 106116615
4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
CID 107986729
4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
CID 77033084
2-amino-N-(3-hydroxypentyl)-3,3-dimethylbutanamide
CID 115751041
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 113303947
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid (CID 77033094) is 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid is CCCC(CCNC(=O)C(N)C(C)(C)C)CCC(=O)O.
What is the InChIKey of 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid?
The InChIKey is DSXHLTOJEWQXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-6-11(7-8-12(18)19)9-10-17-14(20)13(16)15(2,3)4/h11,13H,5-10,16H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid?
4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid is sourced from PubChem (CID 77033094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).