methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate

C12H23NO4 — CID 11265077

IUPACmethyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate
SMILESCCC[C@@](NC(C)=O)(C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-12(11(16)17-5,13-9(4)14)10(15)8(2)3/h8,10,15H,6-7H2,1-5H3,(H,13,14)/t10-,12-/m0/s1
InChIKeyBDXSBPHIWFGPQY-JQWIXIFHSA-N
MW245.32 g/mol
LogP0.85
Rot. Bonds6

About methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate

methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate (PubChem CID 11265077) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate
PubChem CID11265077
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate
SMILESCCC[C@@](NC(C)=O)(C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-12(11(16)17-5,13-9(4)14)10(15)8(2)3/h8,10,15H,6-7H2,1-5H3,(H,13,14)/t10-,12-/m0/s1
InChIKeyBDXSBPHIWFGPQY-JQWIXIFHSA-N
XLogP0.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate
CID 11322199
methyl (2S,3S)-2-acetamido-3-hydroxy-2,4-dimethylpentanoate
CID 11424486
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
ethyl (2S)-2-acetamido-2-ethyl-3-methylbutanoate
CID 101214772
2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
methyl 2-acetamido-2,4-dimethylpentanoate
CID 24978228
methyl 2-methyl-2-(propan-2-ylcarbamoylamino)pentanoate
CID 43624086
2,3-dihydroxy-4-methyl-2-propylpentanoic acid
CID 139902815
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
methyl 2-acetamido-2-methyl-3-oxobutanoate
CID 87370623
methyl 2-amino-2-ethylpentanoate
CID 88885307
methyl 2-(ethylamino)-2-propylpentanoate
CID 60787868

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate?
The IUPAC name of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate (CID 11265077) is methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate is CCC[C@@](NC(C)=O)(C(=O)OC)[C@@H](O)C(C)C.
What is the InChIKey of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate?
The InChIKey is BDXSBPHIWFGPQY-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-7-12(11(16)17-5,13-9(4)14)10(15)8(2)3/h8,10,15H,6-7H2,1-5H3,(H,13,14)/t10-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate?
methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate has a molecular weight of 245.32 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate is sourced from PubChem (CID 11265077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).