methyl (2S,3S)-2-benzamido-3-methylpentanoate

C14H19NO3 — CID 13148833

IUPACmethyl (2S,3S)-2-benzamido-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-10(2)12(14(17)18-3)15-13(16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyVLZNECUCSKBFJP-JQWIXIFHSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds5

About methyl (2S,3S)-2-benzamido-3-methylpentanoate

methyl (2S,3S)-2-benzamido-3-methylpentanoate (PubChem CID 13148833) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S,3S)-2-benzamido-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-benzamido-3-methylpentanoate
PubChem CID13148833
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2S,3S)-2-benzamido-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-10(2)12(14(17)18-3)15-13(16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyVLZNECUCSKBFJP-JQWIXIFHSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 120507870
N-[1-(1-methoxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 42988908
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]pentan-2-yl]benzamide
CID 173102117
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119528058
ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate
CID 95782351
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl 3-methyl-2-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]pentanoate
CID 112830437
(5-fluoro-2-methoxyphenyl)methyl 2-benzamido-3-methylpentanoate
CID 42898534

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-benzamido-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-benzamido-3-methylpentanoate (CID 13148833) is methyl (2S,3S)-2-benzamido-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-benzamido-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-benzamido-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-benzamido-3-methylpentanoate?
The InChIKey is VLZNECUCSKBFJP-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-10(2)12(14(17)18-3)15-13(16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-2-benzamido-3-methylpentanoate?
methyl (2S,3S)-2-benzamido-3-methylpentanoate has a molecular weight of 249.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-benzamido-3-methylpentanoate is sourced from PubChem (CID 13148833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).