(3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid

C12H18N2O7 — CID 44583158

IUPAC(3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)CNC(=O)[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C12H18N2O7/c1-7(15)14-9(5-10(17)18)12(20)13-6-8(16)3-4-11(19)21-2/h9H,3-6H2,1-2H3,(H,13,20)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyUEPPSCSHIGCDRZ-VIFPVBQESA-N
MW302.28 g/mol
LogP-1.40
Rot. Bonds9

About (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid (PubChem CID 44583158) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid
PubChem CID44583158
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)CNC(=O)[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C12H18N2O7/c1-7(15)14-9(5-10(17)18)12(20)13-6-8(16)3-4-11(19)21-2/h9H,3-6H2,1-2H3,(H,13,20)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyUEPPSCSHIGCDRZ-VIFPVBQESA-N
XLogP-1.40
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid (CID 44583158) is (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid is COC(=O)CCC(=O)CNC(=O)[C@H](CC(=O)O)NC(C)=O.
What is the InChIKey of (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid?
The InChIKey is UEPPSCSHIGCDRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O7/c1-7(15)14-9(5-10(17)18)12(20)13-6-8(16)3-4-11(19)21-2/h9H,3-6H2,1-2H3,(H,13,20)(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid has a molecular weight of 302.28 g/mol, XLogP of -1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[(5-methoxy-2,5-dioxopentyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 44583158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).