(2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid

C8H15NO3 — CID 45122376

IUPAC(2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid
SMILESCC(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9(4)6(3)10/h5,7H,1-4H3,(H,11,12)/t7-/m0/s1
InChIKeyFRYIZRQYLKRXTI-ZETCQYMHSA-N
MW173.21 g/mol
LogP0.57
Rot. Bonds3

About (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid

(2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid (PubChem CID 45122376) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid
PubChem CID45122376
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid
SMILESCC(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9(4)6(3)10/h5,7H,1-4H3,(H,11,12)/t7-/m0/s1
InChIKeyFRYIZRQYLKRXTI-ZETCQYMHSA-N
XLogP0.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid (CID 45122376) is (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid is CC(=O)N(C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid?
The InChIKey is FRYIZRQYLKRXTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9(4)6(3)10/h5,7H,1-4H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid?
(2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(methyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 45122376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).