3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid

C22H23ClN2O3 — CID 169181156

IUPAC3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESCC(C)(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C22H23ClN2O3/c1-22(2,3)20-21(28)25(12-11-18(26)27)17-10-9-15(23)13-16(17)19(24-20)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyGLLDRXLFQPMLAO-HXUWFJFHSA-N
MW398.89 g/mol
LogP4.41
Rot. Bonds4

About 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid

3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid (PubChem CID 169181156) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
PubChem CID169181156
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESCC(C)(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C22H23ClN2O3/c1-22(2,3)20-21(28)25(12-11-18(26)27)17-10-9-15(23)13-16(17)19(24-20)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyGLLDRXLFQPMLAO-HXUWFJFHSA-N
XLogP4.41
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The IUPAC name of 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid (CID 169181156) is 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid is CC(C)(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The InChIKey is GLLDRXLFQPMLAO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-22(2,3)20-21(28)25(12-11-18(26)27)17-10-9-15(23)13-16(17)19(24-20)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid has a molecular weight of 398.89 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid is sourced from PubChem (CID 169181156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).