tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate

C28H35N5O4S — CID 86594977

IUPACtert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C28H35N5O4S/c1-28(2,3)37-25(35)22(32-27-31-21-8-4-5-9-23(21)38-27)18-19-11-13-20(14-12-19)36-17-6-10-24(34)33-26-29-15-7-16-30-26/h4-5,8-9,11-14,22H,6-7,10,15-18H2,1-3H3,(H,31,32)(H2,29,30,33,34)/t22-/m0/s1
InChIKeySPCBDVZYVBBFCI-QFIPXVFZSA-N
MW537.69 g/mol
LogP4.29
Rot. Bonds10

About tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate

tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate (PubChem CID 86594977) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
PubChem CID86594977
Molecular FormulaC28H35N5O4S
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC Nametert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C28H35N5O4S/c1-28(2,3)37-25(35)22(32-27-31-21-8-4-5-9-23(21)38-27)18-19-11-13-20(14-12-19)36-17-6-10-24(34)33-26-29-15-7-16-30-26/h4-5,8-9,11-14,22H,6-7,10,15-18H2,1-3H3,(H,31,32)(H2,29,30,33,34)/t22-/m0/s1
InChIKeySPCBDVZYVBBFCI-QFIPXVFZSA-N
XLogP4.29
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate (CID 86594977) is tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The InChIKey is SPCBDVZYVBBFCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-28(2,3)37-25(35)22(32-27-31-21-8-4-5-9-23(21)38-27)18-19-11-13-20(14-12-19)36-17-6-10-24(34)33-26-29-15-7-16-30-26/h4-5,8-9,11-14,22H,6-7,10,15-18H2,1-3H3,(H,31,32)(H2,29,30,33,34)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate has a molecular weight of 537.69 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate is sourced from PubChem (CID 86594977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).