(2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid

C11H19NO5 — CID 154682456

IUPAC(2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(=O)OC
InChIInChI=1S/C11H19NO5/c1-5-7(2)10(11(15)16)12(3)8(13)6-9(14)17-4/h7,10H,5-6H2,1-4H3,(H,15,16)/t7-,10-/m0/s1
InChIKeyDHFLSCMTGORIJW-XVKPBYJWSA-N
MW245.27 g/mol
LogP0.51
Rot. Bonds6

About (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid

(2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid (PubChem CID 154682456) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
PubChem CID154682456
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(=O)OC
InChIInChI=1S/C11H19NO5/c1-5-7(2)10(11(15)16)12(3)8(13)6-9(14)17-4/h7,10H,5-6H2,1-4H3,(H,15,16)/t7-,10-/m0/s1
InChIKeyDHFLSCMTGORIJW-XVKPBYJWSA-N
XLogP0.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid (CID 154682456) is (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(=O)OC.
What is the InChIKey of (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The InChIKey is DHFLSCMTGORIJW-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-7(2)10(11(15)16)12(3)8(13)6-9(14)17-4/h7,10H,5-6H2,1-4H3,(H,15,16)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 154682456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).