(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid

C11H19NO5 — CID 101050678

IUPAC(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid
SMILESCOC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(2)6-8(11(15)16)12-9(13)4-5-10(14)17-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyISFKYPCVWAUFGD-QMMMGPOBSA-N
MW245.27 g/mol
LogP0.56
Rot. Bonds7

About (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid (PubChem CID 101050678) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid
PubChem CID101050678
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid
SMILESCOC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(2)6-8(11(15)16)12-9(13)4-5-10(14)17-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyISFKYPCVWAUFGD-QMMMGPOBSA-N
XLogP0.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid (CID 101050678) is (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid is COC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid?
The InChIKey is ISFKYPCVWAUFGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(2)6-8(11(15)16)12-9(13)4-5-10(14)17-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 101050678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).