tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C26H30N4O4 — CID 59459976

IUPACtert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23/h4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32)/t22-/m0/s1
InChIKeyWHUHRHXWZAIGBO-QFIPXVFZSA-N
MW462.55 g/mol
LogP4.59
Rot. Bonds8

About tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 59459976) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID59459976
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Nametert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23/h4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32)/t22-/m0/s1
InChIKeyWHUHRHXWZAIGBO-QFIPXVFZSA-N
XLogP4.59
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 59459976) is tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WHUHRHXWZAIGBO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23/h4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 462.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 59459976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).