tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate

C23H26Cl2N6O3 — CID 68757298

IUPACtert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
SMILESCC(N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nn[nH]n1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26Cl2N6O3/c1-13(21(33)34-23(2,3)4)26-19(20(32)27-22-28-30-31-29-22)11-14-5-7-15(8-6-14)17-12-16(24)9-10-18(17)25/h5-10,12-13,19,26H,11H2,1-4H3,(H2,27,28,29,30,31,32)/t13?,19-/m0/s1
InChIKeyJBZSEEYKQRWFMS-YFKXAPIDSA-N
MW505.41 g/mol
LogP4.04
Rot. Bonds8

About tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate

tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate (PubChem CID 68757298) has the molecular formula C23H26Cl2N6O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
PubChem CID68757298
Molecular FormulaC23H26Cl2N6O3
Molecular Weight505.41 g/mol
Exact Mass504.14
IUPAC Nametert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
SMILESCC(N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nn[nH]n1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26Cl2N6O3/c1-13(21(33)34-23(2,3)4)26-19(20(32)27-22-28-30-31-29-22)11-14-5-7-15(8-6-14)17-12-16(24)9-10-18(17)25/h5-10,12-13,19,26H,11H2,1-4H3,(H2,27,28,29,30,31,32)/t13?,19-/m0/s1
InChIKeyJBZSEEYKQRWFMS-YFKXAPIDSA-N
XLogP4.04
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate (CID 68757298) is tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate is CC(N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nn[nH]n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
The InChIKey is JBZSEEYKQRWFMS-YFKXAPIDSA-N. The full InChI is InChI=1S/C23H26Cl2N6O3/c1-13(21(33)34-23(2,3)4)26-19(20(32)27-22-28-30-31-29-22)11-14-5-7-15(8-6-14)17-12-16(24)9-10-18(17)25/h5-10,12-13,19,26H,11H2,1-4H3,(H2,27,28,29,30,31,32)/t13?,19-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate?
tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate has a molecular weight of 505.41 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate is sourced from PubChem (CID 68757298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).