(2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid

C12H22N2O4 — CID 169220636

IUPAC(2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid
SMILESCCC(C)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-8(2)4-7-11(16)14-9(12(17)18)5-6-10(13)15/h8-9H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t8?,9-/m0/s1
InChIKeyVCZLDSLBUPQMCV-GKAPJAKFSA-N
MW258.32 g/mol
LogP0.65
Rot. Bonds9

About (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid (PubChem CID 169220636) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid
PubChem CID169220636
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid
SMILESCCC(C)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-8(2)4-7-11(16)14-9(12(17)18)5-6-10(13)15/h8-9H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t8?,9-/m0/s1
InChIKeyVCZLDSLBUPQMCV-GKAPJAKFSA-N
XLogP0.65
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid (CID 169220636) is (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid is CCC(C)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid?
The InChIKey is VCZLDSLBUPQMCV-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-8(2)4-7-11(16)14-9(12(17)18)5-6-10(13)15/h8-9H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(4-methylhexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 169220636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).