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

C18H26N2O4 — CID 2208900

IUPACmethyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C18H26N2O4/c1-11(2)14(19-16(21)13-9-7-6-8-10-13)17(22)20-15(12(3)4)18(23)24-5/h6-12,14-15H,1-5H3,(H,19,21)(H,20,22)/t14-,15+/m1/s1
InChIKeyBRMYVUFCHONMHW-CABCVRRESA-N
MW334.42 g/mol
LogP1.75
Rot. Bonds7

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

methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 2208900) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID2208900
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C18H26N2O4/c1-11(2)14(19-16(21)13-9-7-6-8-10-13)17(22)20-15(12(3)4)18(23)24-5/h6-12,14-15H,1-5H3,(H,19,21)(H,20,22)/t14-,15+/m1/s1
InChIKeyBRMYVUFCHONMHW-CABCVRRESA-N
XLogP1.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate (CID 2208900) is methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is BRMYVUFCHONMHW-CABCVRRESA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11(2)14(19-16(21)13-9-7-6-8-10-13)17(22)20-15(12(3)4)18(23)24-5/h6-12,14-15H,1-5H3,(H,19,21)(H,20,22)/t14-,15+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 334.42 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 2208900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).