methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate

C17H24N2O4 — CID 138977402

IUPACmethyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H24N2O4/c1-11(2)13(15(21)23-5)18-16(22)17(3,4)19-14(20)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyGUSCQIFOTPOZIM-ZDUSSCGKSA-N
MW320.39 g/mol
LogP1.51
Rot. Bonds6

About methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate (PubChem CID 138977402) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
PubChem CID138977402
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H24N2O4/c1-11(2)13(15(21)23-5)18-16(22)17(3,4)19-14(20)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyGUSCQIFOTPOZIM-ZDUSSCGKSA-N
XLogP1.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
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[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
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CID 6364617
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CID 57336976
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid
CID 24961174
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
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methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
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benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate (CID 138977402) is methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate?
The InChIKey is GUSCQIFOTPOZIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(2)13(15(21)23-5)18-16(22)17(3,4)19-14(20)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,18,22)(H,19,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate has a molecular weight of 320.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 138977402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).