(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

C18H23N3O3 — CID 122522413

IUPAC(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESN[C@H](CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIInChI=1S/C18H23N3O3/c19-15(13-18(22)23)12-14-5-7-16(8-6-14)24-11-3-10-21-17-4-1-2-9-20-17/h1-2,4-9,15H,3,10-13,19H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyLHDKGGIWSFAYTK-HNNXBMFYSA-N
MW329.40 g/mol
LogP2.31
Rot. Bonds10

About (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (PubChem CID 122522413) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
PubChem CID122522413
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESN[C@H](CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIInChI=1S/C18H23N3O3/c19-15(13-18(22)23)12-14-5-7-16(8-6-14)24-11-3-10-21-17-4-1-2-9-20-17/h1-2,4-9,15H,3,10-13,19H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyLHDKGGIWSFAYTK-HNNXBMFYSA-N
XLogP2.31
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (CID 122522413) is (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is N[C@H](CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1.
What is the InChIKey of (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The InChIKey is LHDKGGIWSFAYTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-15(13-18(22)23)12-14-5-7-16(8-6-14)24-11-3-10-21-17-4-1-2-9-20-17/h1-2,4-9,15H,3,10-13,19H2,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 122522413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).