(2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid

C24H24N4O7 — CID 143075432

IUPAC(2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)NC[C@H](Cc3ccc4[nH]c(=O)oc4c3)C(=O)O)CC2)O1
InChIInChI=1S/C24H24N4O7/c29-20(30)15(11-14-5-6-18-19(12-14)34-22(32)27-18)13-25-21(31)28-9-7-24(8-10-28)16-3-1-2-4-17(16)26-23(33)35-24/h1-6,12,15H,7-11,13H2,(H,25,31)(H,26,33)(H,27,32)(H,29,30)/t15-/m0/s1
InChIKeyXHDUVDKVMOCPCV-HNNXBMFYSA-N
MW480.48 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid

(2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid (PubChem CID 143075432) has the molecular formula C24H24N4O7 and a molecular weight of 480.48 g/mol. Its IUPAC name is (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid
PubChem CID143075432
Molecular FormulaC24H24N4O7
Molecular Weight480.48 g/mol
Exact Mass480.16
IUPAC Name(2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)NC[C@H](Cc3ccc4[nH]c(=O)oc4c3)C(=O)O)CC2)O1
InChIInChI=1S/C24H24N4O7/c29-20(30)15(11-14-5-6-18-19(12-14)34-22(32)27-18)13-25-21(31)28-9-7-24(8-10-28)16-3-1-2-4-17(16)26-23(33)35-24/h1-6,12,15H,7-11,13H2,(H,25,31)(H,26,33)(H,27,32)(H,29,30)/t15-/m0/s1
InChIKeyXHDUVDKVMOCPCV-HNNXBMFYSA-N
XLogP2.63
TPSA153.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid (CID 143075432) is (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid is O=C1Nc2ccccc2C2(CCN(C(=O)NC[C@H](Cc3ccc4[nH]c(=O)oc4c3)C(=O)O)CC2)O1.
What is the InChIKey of (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
The InChIKey is XHDUVDKVMOCPCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24N4O7/c29-20(30)15(11-14-5-6-18-19(12-14)34-22(32)27-18)13-25-21(31)28-9-7-24(8-10-28)16-3-1-2-4-17(16)26-23(33)35-24/h1-6,12,15H,7-11,13H2,(H,25,31)(H,26,33)(H,27,32)(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
(2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid has a molecular weight of 480.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid is sourced from PubChem (CID 143075432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).