(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid

C12H23N3O3 — CID 134594522

IUPAC(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@H]1CN(C(=O)[C@H](C)N)C[C@@]1(N)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-3-4-5-9-6-15(10(16)8(2)13)7-12(9,14)11(17)18/h8-9H,3-7,13-14H2,1-2H3,(H,17,18)/t8-,9-,12-/m0/s1
InChIKeyQSFHGXSBUZFBLI-AUTRQRHGSA-N
MW257.33 g/mol
LogP-0.24
Rot. Bonds5

About (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid (PubChem CID 134594522) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid
PubChem CID134594522
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@H]1CN(C(=O)[C@H](C)N)C[C@@]1(N)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-3-4-5-9-6-15(10(16)8(2)13)7-12(9,14)11(17)18/h8-9H,3-7,13-14H2,1-2H3,(H,17,18)/t8-,9-,12-/m0/s1
InChIKeyQSFHGXSBUZFBLI-AUTRQRHGSA-N
XLogP-0.24
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid (CID 134594522) is (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid is CCCC[C@H]1CN(C(=O)[C@H](C)N)C[C@@]1(N)C(=O)O.
What is the InChIKey of (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid?
The InChIKey is QSFHGXSBUZFBLI-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-4-5-9-6-15(10(16)8(2)13)7-12(9,14)11(17)18/h8-9H,3-7,13-14H2,1-2H3,(H,17,18)/t8-,9-,12-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134594522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).