2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid

C25H26FN3O5 — CID 126739779

IUPAC2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid
SMILESCC(OCC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2cc(F)ccc2N)ccn1)C(=O)O
InChIInChI=1S/C25H26FN3O5/c1-16(24(30)31)33-12-10-22(29-25(32)34-15-17-5-3-2-4-6-17)23-13-18(9-11-28-23)20-14-19(26)7-8-21(20)27/h2-9,11,13-14,16,22H,10,12,15,27H2,1H3,(H,29,32)(H,30,31)/t16?,22-/m0/s1
InChIKeyBGOHTYZQGYIOFH-XLDIYJRPSA-N
MW467.50 g/mol
LogP4.32
Rot. Bonds10

About 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid

2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid (PubChem CID 126739779) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid
PubChem CID126739779
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid
SMILESCC(OCC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2cc(F)ccc2N)ccn1)C(=O)O
InChIInChI=1S/C25H26FN3O5/c1-16(24(30)31)33-12-10-22(29-25(32)34-15-17-5-3-2-4-6-17)23-13-18(9-11-28-23)20-14-19(26)7-8-21(20)27/h2-9,11,13-14,16,22H,10,12,15,27H2,1H3,(H,29,32)(H,30,31)/t16?,22-/m0/s1
InChIKeyBGOHTYZQGYIOFH-XLDIYJRPSA-N
XLogP4.32
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid?
The IUPAC name of 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid (CID 126739779) is 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid.
What is the SMILES notation for 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid?
The canonical SMILES for 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid is CC(OCC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2cc(F)ccc2N)ccn1)C(=O)O.
What is the InChIKey of 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid?
The InChIKey is BGOHTYZQGYIOFH-XLDIYJRPSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-16(24(30)31)33-12-10-22(29-25(32)34-15-17-5-3-2-4-6-17)23-13-18(9-11-28-23)20-14-19(26)7-8-21(20)27/h2-9,11,13-14,16,22H,10,12,15,27H2,1H3,(H,29,32)(H,30,31)/t16?,22-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid?
2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid has a molecular weight of 467.50 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]propanoic acid is sourced from PubChem (CID 126739779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).