(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid

C12H22N2O3 — CID 98540017

IUPAC(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-7(2)4-10(13)11(15)14-5-8(3)9(6-14)12(16)17/h7-10H,4-6,13H2,1-3H3,(H,16,17)/t8-,9-,10+/m1/s1
InChIKeyGXJLYNMFQIXNPA-BBBLOLIVSA-N
MW242.32 g/mol
LogP0.54
Rot. Bonds4

About (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 98540017) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID98540017
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-7(2)4-10(13)11(15)14-5-8(3)9(6-14)12(16)17/h7-10H,4-6,13H2,1-3H3,(H,16,17)/t8-,9-,10+/m1/s1
InChIKeyGXJLYNMFQIXNPA-BBBLOLIVSA-N
XLogP0.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-(2-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720387
1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
CID 103931165
1-(2-amino-4-carboxybutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64889550
1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
1-(4-amino-2-methylbutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 80544995
(2R)-1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-methylpentan-1-one
CID 104903853
(3S,4S)-4-methyl-1-[methyl(4-methylpentan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114085905
2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-4-methylpentan-1-one
CID 102932545
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127
(2S)-2-amino-4-methyl-1-(2-methylmorpholin-4-yl)pentan-1-one
CID 61148533
(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one
CID 134857624
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 98540017) is (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC(C)C[C@H](N)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GXJLYNMFQIXNPA-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)4-10(13)11(15)14-5-8(3)9(6-14)12(16)17/h7-10H,4-6,13H2,1-3H3,(H,16,17)/t8-,9-,10+/m1/s1.
What are the key properties of (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98540017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).