(4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid

C8H14N2O4 — CID 54071040

IUPAC(4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)[C@H](CCC(=O)O)NC(C)=O
InChIInChI=1S/C8H14N2O4/c1-5(11)10-6(8(14)9-2)3-4-7(12)13/h6H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyMGLNEKXMOCILEL-LURJTMIESA-N
MW202.21 g/mol
LogP-0.90
Rot. Bonds5

About (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid

(4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid (PubChem CID 54071040) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid
PubChem CID54071040
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name(4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)[C@H](CCC(=O)O)NC(C)=O
InChIInChI=1S/C8H14N2O4/c1-5(11)10-6(8(14)9-2)3-4-7(12)13/h6H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyMGLNEKXMOCILEL-LURJTMIESA-N
XLogP-0.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid (CID 54071040) is (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid is CNC(=O)[C@H](CCC(=O)O)NC(C)=O.
What is the InChIKey of (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is MGLNEKXMOCILEL-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O4/c1-5(11)10-6(8(14)9-2)3-4-7(12)13/h6H,3-4H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid?
(4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 202.21 g/mol, XLogP of -0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 54071040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).