tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate

C21H28N4O4 — CID 70922471

IUPACtert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(c1ccccc1)c1nc(OC)ccc1N
InChIInChI=1S/C21H28N4O4/c1-6-16(23-20(27)29-21(2,3)4)19(26)25(14-10-8-7-9-11-14)18-15(22)12-13-17(24-18)28-5/h7-13,16H,6,22H2,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyCGDWNXNSNKTTTF-INIZCTEOSA-N
MW400.48 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate (PubChem CID 70922471) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate
PubChem CID70922471
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(c1ccccc1)c1nc(OC)ccc1N
InChIInChI=1S/C21H28N4O4/c1-6-16(23-20(27)29-21(2,3)4)19(26)25(14-10-8-7-9-11-14)18-15(22)12-13-17(24-18)28-5/h7-13,16H,6,22H2,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyCGDWNXNSNKTTTF-INIZCTEOSA-N
XLogP3.64
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate (CID 70922471) is tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(c1ccccc1)c1nc(OC)ccc1N.
What is the InChIKey of tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate?
The InChIKey is CGDWNXNSNKTTTF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-6-16(23-20(27)29-21(2,3)4)19(26)25(14-10-8-7-9-11-14)18-15(22)12-13-17(24-18)28-5/h7-13,16H,6,22H2,1-5H3,(H,23,27)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70922471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).