(2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid

C12H22N2O5S — CID 67631572

IUPAC(2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCN(C(=O)C1CCCN1)[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-14(11(15)9-5-4-7-13-9)10(12(16)17)6-8-20(2,18)19/h9-10,13H,3-8H2,1-2H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyHIVHUWHXWRIKCW-AXDSSHIGSA-N
MW306.38 g/mol
LogP-0.53
Rot. Bonds7

About (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid

(2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 67631572) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID67631572
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCN(C(=O)C1CCCN1)[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-14(11(15)9-5-4-7-13-9)10(12(16)17)6-8-20(2,18)19/h9-10,13H,3-8H2,1-2H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyHIVHUWHXWRIKCW-AXDSSHIGSA-N
XLogP-0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 67631572) is (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid is CCN(C(=O)C1CCCN1)[C@@H](CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is HIVHUWHXWRIKCW-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-14(11(15)9-5-4-7-13-9)10(12(16)17)6-8-20(2,18)19/h9-10,13H,3-8H2,1-2H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 67631572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).