(1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C16H22N2O5S — CID 3606604

IUPAC(1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)OC(C)C(N)=O
InChIInChI=1S/C16H22N2O5S/c1-10(14(17)19)23-16(21)12(8-9-24-3)18-15(20)11-6-4-5-7-13(11)22-2/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyREKRCHJVUDYGFE-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.96
Rot. Bonds9

About (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

(1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3606604) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3606604
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)OC(C)C(N)=O
InChIInChI=1S/C16H22N2O5S/c1-10(14(17)19)23-16(21)12(8-9-24-3)18-15(20)11-6-4-5-7-13(11)22-2/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyREKRCHJVUDYGFE-UHFFFAOYSA-N
XLogP0.96
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 3606604) is (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccccc1C(=O)NC(CCSC)C(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is REKRCHJVUDYGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10(14(17)19)23-16(21)12(8-9-24-3)18-15(20)11-6-4-5-7-13(11)22-2/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
(1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 354.43 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3606604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).