3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid

C14H26N2O4 — CID 60825146

IUPAC3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
SMILESCC(=O)NC(C(=O)N(CCC(=O)O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O4/c1-9(2)12(15-10(3)17)13(20)16(14(4,5)6)8-7-11(18)19/h9,12H,7-8H2,1-6H3,(H,15,17)(H,18,19)
InChIKeySXQVZFVTUOLOTE-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.25
Rot. Bonds6

About 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid

3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid (PubChem CID 60825146) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
PubChem CID60825146
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
SMILESCC(=O)NC(C(=O)N(CCC(=O)O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O4/c1-9(2)12(15-10(3)17)13(20)16(14(4,5)6)8-7-11(18)19/h9,12H,7-8H2,1-6H3,(H,15,17)(H,18,19)
InChIKeySXQVZFVTUOLOTE-UHFFFAOYSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-acetamido-3-methylbutanoyl)-ethylamino]propanoic acid
CID 61008107
3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
CID 61161092
3-[tert-butyl(3,4,4-trimethylpentanoyl)amino]propanoic acid
CID 63832684
3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
CID 61161091
3-[2-aminobutanoyl(tert-butyl)amino]propanoic acid
CID 61159547
4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
CID 62041552
2-acetamido-N-(1-hydroxy-2-methylpropan-2-yl)-N,3-dimethylbutanamide
CID 113476033
2-acetamido-N,N-diethyl-3-methylbutanamide
CID 60635909
2-[(2-acetamido-3-methylbutanoyl)-(cyclopropylmethyl)amino]acetic acid
CID 43655374
3-[(2-amino-3-phenylpropanoyl)-tert-butylamino]propanoic acid
CID 61161087
2-acetamido-N-(2-hydroxypropyl)-N,3-dimethylbutanamide
CID 62334399
3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 113426183

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid (CID 60825146) is 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid is CC(=O)NC(C(=O)N(CCC(=O)O)C(C)(C)C)C(C)C.
What is the InChIKey of 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid?
The InChIKey is SXQVZFVTUOLOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-9(2)12(15-10(3)17)13(20)16(14(4,5)6)8-7-11(18)19/h9,12H,7-8H2,1-6H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid?
3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid is sourced from PubChem (CID 60825146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).