(2S)-3-acetamido-2-methylbutanoic acid

C7H13NO3 — CID 87205249

IUPAC(2S)-3-acetamido-2-methylbutanoic acid
SMILESCC(=O)NC(C)[C@H](C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-4(7(10)11)5(2)8-6(3)9/h4-5H,1-3H3,(H,8,9)(H,10,11)/t4-,5?/m0/s1
InChIKeyJALDQSDEXXRBID-ROLXFIACSA-N
MW159.18 g/mol
LogP0.23
Rot. Bonds3

About (2S)-3-acetamido-2-methylbutanoic acid

(2S)-3-acetamido-2-methylbutanoic acid (PubChem CID 87205249) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (2S)-3-acetamido-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-acetamido-2-methylbutanoic acid
PubChem CID87205249
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(2S)-3-acetamido-2-methylbutanoic acid
SMILESCC(=O)NC(C)[C@H](C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-4(7(10)11)5(2)8-6(3)9/h4-5H,1-3H3,(H,8,9)(H,10,11)/t4-,5?/m0/s1
InChIKeyJALDQSDEXXRBID-ROLXFIACSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-carboxypropanoylamino)-2-methylbutanoic acid
CID 89448737
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
2-methyl-3-(propan-2-ylamino)butanoic acid
CID 79391925
N-[(2S)-3-aminobutan-2-yl]acetamide
CID 58714923
N-[(2R,3R)-3-bromobutan-2-yl]acetamide
CID 130631438
3-(but-2-ynoylamino)-2-methylbutanoic acid
CID 107986969
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
2,3-dimethyl-4-oxopentanoic acid
CID 15560603
2-methyl-3-(2-methylpropylamino)butanoic acid
CID 79391820
N-[(2S,3S)-3-hydroxypentan-2-yl]acetamide
CID 55301756

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetamido-2-methylbutanoic acid?
The IUPAC name of (2S)-3-acetamido-2-methylbutanoic acid (CID 87205249) is (2S)-3-acetamido-2-methylbutanoic acid.
What is the SMILES notation for (2S)-3-acetamido-2-methylbutanoic acid?
The canonical SMILES for (2S)-3-acetamido-2-methylbutanoic acid is CC(=O)NC(C)[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-acetamido-2-methylbutanoic acid?
The InChIKey is JALDQSDEXXRBID-ROLXFIACSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4(7(10)11)5(2)8-6(3)9/h4-5H,1-3H3,(H,8,9)(H,10,11)/t4-,5?/m0/s1.
What are the key properties of (2S)-3-acetamido-2-methylbutanoic acid?
(2S)-3-acetamido-2-methylbutanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetamido-2-methylbutanoic acid is sourced from PubChem (CID 87205249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).