tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen

C25H34ClN5O3 — CID 158528516

IUPACtert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen
SMILESCC[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)CC1=NNNN1)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C25H32ClN5O3.H2/c1-5-20(24(33)34-25(2,3)4)27-21(22(32)15-23-28-30-31-29-23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)14-18;/h6-12,14,20-21,27,30-31H,5,13,15H2,1-4H3,(H,28,29);1H/t20-,21-;/m0./s1
InChIKeyHNBPVEFEWMVZEN-GUTACTQSSA-N
MW488.03 g/mol
LogP3.76
Rot. Bonds10

About tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen

tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen (PubChem CID 158528516) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen
PubChem CID158528516
Molecular FormulaC25H34ClN5O3
Molecular Weight488.03 g/mol
Exact Mass487.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen
SMILESCC[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)CC1=NNNN1)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C25H32ClN5O3.H2/c1-5-20(24(33)34-25(2,3)4)27-21(22(32)15-23-28-30-31-29-23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)14-18;/h6-12,14,20-21,27,30-31H,5,13,15H2,1-4H3,(H,28,29);1H/t20-,21-;/m0./s1
InChIKeyHNBPVEFEWMVZEN-GUTACTQSSA-N
XLogP3.76
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 149246918
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
tert-butyl (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 58280538
tert-butyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 68749625
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
CID 141436147
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen (CID 158528516) is tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen is CC[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)CC1=NNNN1)C(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen?
The InChIKey is HNBPVEFEWMVZEN-GUTACTQSSA-N. The full InChI is InChI=1S/C25H32ClN5O3.H2/c1-5-20(24(33)34-25(2,3)4)27-21(22(32)15-23-28-30-31-29-23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)14-18;/h6-12,14,20-21,27,30-31H,5,13,15H2,1-4H3,(H,28,29);1H/t20-,21-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen?
tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen has a molecular weight of 488.03 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[4-(3-chlorophenyl)phenyl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-oxobutan-2-yl]amino]butanoate;molecular hydrogen is sourced from PubChem (CID 158528516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).