(2S)-2-amino-4-pyrrol-1-ylbutanoic acid

C8H12N2O2 — CID 18685850

IUPAC(2S)-2-amino-4-pyrrol-1-ylbutanoic acid
SMILESN[C@@H](CCn1cccc1)C(=O)O
InChIInChI=1S/C8H12N2O2/c9-7(8(11)12)3-6-10-4-1-2-5-10/h1-2,4-5,7H,3,6,9H2,(H,11,12)/t7-/m0/s1
InChIKeyJQWDMUAOESFACC-ZETCQYMHSA-N
MW168.20 g/mol
LogP0.29
Rot. Bonds4

About (2S)-2-amino-4-pyrrol-1-ylbutanoic acid

(2S)-2-amino-4-pyrrol-1-ylbutanoic acid (PubChem CID 18685850) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (2S)-2-amino-4-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-pyrrol-1-ylbutanoic acid
PubChem CID18685850
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(2S)-2-amino-4-pyrrol-1-ylbutanoic acid
SMILESN[C@@H](CCn1cccc1)C(=O)O
InChIInChI=1S/C8H12N2O2/c9-7(8(11)12)3-6-10-4-1-2-5-10/h1-2,4-5,7H,3,6,9H2,(H,11,12)/t7-/m0/s1
InChIKeyJQWDMUAOESFACC-ZETCQYMHSA-N
XLogP0.29
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-pyrrol-1-ylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-pyrrol-1-ylbutanoic acid (CID 18685850) is (2S)-2-amino-4-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-pyrrol-1-ylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-pyrrol-1-ylbutanoic acid is N[C@@H](CCn1cccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-pyrrol-1-ylbutanoic acid?
The InChIKey is JQWDMUAOESFACC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-7(8(11)12)3-6-10-4-1-2-5-10/h1-2,4-5,7H,3,6,9H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-pyrrol-1-ylbutanoic acid?
(2S)-2-amino-4-pyrrol-1-ylbutanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 18685850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).