tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate

C21H28FN3O3 — CID 126739831

IUPACtert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate
SMILESCC(OCC[C@H](N)c1cc(-c2cc(F)ccc2N)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FN3O3/c1-13(20(26)28-21(2,3)4)27-10-8-18(24)19-11-14(7-9-25-19)16-12-15(22)5-6-17(16)23/h5-7,9,11-13,18H,8,10,23-24H2,1-4H3/t13?,18-/m0/s1
InChIKeyKASJXSJQDCABQB-UWBLVGDVSA-N
MW389.47 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate

tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate (PubChem CID 126739831) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate
PubChem CID126739831
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nametert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate
SMILESCC(OCC[C@H](N)c1cc(-c2cc(F)ccc2N)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FN3O3/c1-13(20(26)28-21(2,3)4)27-10-8-18(24)19-11-14(7-9-25-19)16-12-15(22)5-6-17(16)23/h5-7,9,11-13,18H,8,10,23-24H2,1-4H3/t13?,18-/m0/s1
InChIKeyKASJXSJQDCABQB-UWBLVGDVSA-N
XLogP3.61
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
CID 129080430
2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid
CID 129080452
tert-butyl 2-[(1R)-1-aminopropyl]pyridine-4-carboxylate
CID 66935363
tert-butyl 2-heptoxypropanoate
CID 66337184
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-butan-2-yl-N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 71256566
tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate
CID 165458918
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
CID 140649396
3-(2-amino-5-fluorophenyl)-2-ethoxy-N,N-di(propan-2-yl)pyridine-4-carboxamide
CID 59436076
tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
CID 159153378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate?
The IUPAC name of tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate (CID 126739831) is tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate?
The canonical SMILES for tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate is CC(OCC[C@H](N)c1cc(-c2cc(F)ccc2N)ccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate?
The InChIKey is KASJXSJQDCABQB-UWBLVGDVSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-13(20(26)28-21(2,3)4)27-10-8-18(24)19-11-14(7-9-25-19)16-12-15(22)5-6-17(16)23/h5-7,9,11-13,18H,8,10,23-24H2,1-4H3/t13?,18-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate?
tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate has a molecular weight of 389.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate is sourced from PubChem (CID 126739831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).