2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate

C21H27N3O7 — CID 156702855

IUPAC2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C21H27N3O7/c1-12(2)15(23-20(28)31-21(3,4)5)19(27)30-10-9-29-18(26)14-11-13-7-6-8-22-16(13)24-17(14)25/h6-8,11-12,15H,9-10H2,1-5H3,(H,23,28)(H,22,24,25)/t15-/m0/s1
InChIKeyPDIBIRZGWUPSEG-HNNXBMFYSA-N
MW433.46 g/mol
LogP2.17
Rot. Bonds7

About 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate

2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate (PubChem CID 156702855) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
PubChem CID156702855
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C21H27N3O7/c1-12(2)15(23-20(28)31-21(3,4)5)19(27)30-10-9-29-18(26)14-11-13-7-6-8-22-16(13)24-17(14)25/h6-8,11-12,15H,9-10H2,1-5H3,(H,23,28)(H,22,24,25)/t15-/m0/s1
InChIKeyPDIBIRZGWUPSEG-HNNXBMFYSA-N
XLogP2.17
TPSA136.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate (CID 156702855) is 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The InChIKey is PDIBIRZGWUPSEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-12(2)15(23-20(28)31-21(3,4)5)19(27)30-10-9-29-18(26)14-11-13-7-6-8-22-16(13)24-17(14)25/h6-8,11-12,15H,9-10H2,1-5H3,(H,23,28)(H,22,24,25)/t15-/m0/s1.
What are the key properties of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 156702855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).