4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid

C15H17N3O3 — CID 23645373

IUPAC4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c16-9-12-2-1-7-18(12)14(19)13(17)8-10-3-5-11(6-4-10)15(20)21/h3-6,12-13H,1-2,7-8,17H2,(H,20,21)/t12-,13-/m0/s1
InChIKeyFNGGPTXPSYMFFA-STQMWFEESA-N
MW287.32 g/mol
LogP0.77
Rot. Bonds4

About 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid

4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 23645373) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID23645373
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c16-9-12-2-1-7-18(12)14(19)13(17)8-10-3-5-11(6-4-10)15(20)21/h3-6,12-13H,1-2,7-8,17H2,(H,20,21)/t12-,13-/m0/s1
InChIKeyFNGGPTXPSYMFFA-STQMWFEESA-N
XLogP0.77
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid (CID 23645373) is 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is FNGGPTXPSYMFFA-STQMWFEESA-N. The full InChI is InChI=1S/C15H17N3O3/c16-9-12-2-1-7-18(12)14(19)13(17)8-10-3-5-11(6-4-10)15(20)21/h3-6,12-13H,1-2,7-8,17H2,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 23645373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).