(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C13H22N2O4 — CID 54010801

IUPAC(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(2)7-10(13(18)19)14-12(17)11-5-4-6-15(11)9(3)16/h8,10-11H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyKSETYGLCCXRYPJ-QWRGUYRKSA-N
MW270.33 g/mol
LogP0.61
Rot. Bonds5

About (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 54010801) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID54010801
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(2)7-10(13(18)19)14-12(17)11-5-4-6-15(11)9(3)16/h8,10-11H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyKSETYGLCCXRYPJ-QWRGUYRKSA-N
XLogP0.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 54010801) is (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is KSETYGLCCXRYPJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8(2)7-10(13(18)19)14-12(17)11-5-4-6-15(11)9(3)16/h8,10-11H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54010801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).