(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

C11H20N2O3 — CID 7079601

IUPAC(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyOCYROESYHWUPBP-CIUDSAMLSA-N
MW228.29 g/mol
LogP0.35
Rot. Bonds5

About (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 7079601) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID7079601
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyOCYROESYHWUPBP-CIUDSAMLSA-N
XLogP0.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 7079601) is (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is OCYROESYHWUPBP-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 7079601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).