propan-2-yl (2S)-2-acetamido-3-methylbutanoate

C10H19NO3 — CID 14179079

IUPACpropan-2-yl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OC(C)C)C(C)C
InChIInChI=1S/C10H19NO3/c1-6(2)9(11-8(5)12)10(13)14-7(3)4/h6-7,9H,1-5H3,(H,11,12)/t9-/m0/s1
InChIKeyJOAQUKKUDNKLCG-VIFPVBQESA-N
MW201.27 g/mol
LogP1.10
Rot. Bonds4

About propan-2-yl (2S)-2-acetamido-3-methylbutanoate

propan-2-yl (2S)-2-acetamido-3-methylbutanoate (PubChem CID 14179079) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is propan-2-yl (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-acetamido-3-methylbutanoate
PubChem CID14179079
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namepropan-2-yl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OC(C)C)C(C)C
InChIInChI=1S/C10H19NO3/c1-6(2)9(11-8(5)12)10(13)14-7(3)4/h6-7,9H,1-5H3,(H,11,12)/t9-/m0/s1
InChIKeyJOAQUKKUDNKLCG-VIFPVBQESA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl N-acetyl-L-valinate
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Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
SQ 26517
CID 134157
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
ethyl (2R)-2-(((tert-butoxy)carbonyl)amino)butanoate
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Methyl (2R)-2-acetamido-3-methylbutanoate
CID 11008407

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-acetamido-3-methylbutanoate (CID 14179079) is propan-2-yl (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-acetamido-3-methylbutanoate is CC(=O)N[C@H](C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is JOAQUKKUDNKLCG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO3/c1-6(2)9(11-8(5)12)10(13)14-7(3)4/h6-7,9H,1-5H3,(H,11,12)/t9-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-acetamido-3-methylbutanoate?
propan-2-yl (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 201.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 14179079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).