(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid

C17H20N4O4 — CID 170183884

IUPAC(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
SMILESC[C@@H](c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C17H20N4O4/c1-10(14(15(22)23)19-20-18)12-9-21(16(24)25-17(2,3)4)13-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,22,23)/t10-,14?/m0/s1
InChIKeyJFYDLJYDRYQCHW-XLLULAGJSA-N
MW344.37 g/mol
LogP4.29
Rot. Bonds4

About (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid

(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid (PubChem CID 170183884) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
PubChem CID170183884
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
SMILESC[C@@H](c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C17H20N4O4/c1-10(14(15(22)23)19-20-18)12-9-21(16(24)25-17(2,3)4)13-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,22,23)/t10-,14?/m0/s1
InChIKeyJFYDLJYDRYQCHW-XLLULAGJSA-N
XLogP4.29
TPSA117.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate
CID 71764563
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045

Frequently Asked Questions

What is the IUPAC name of (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
The IUPAC name of (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid (CID 170183884) is (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid.
What is the SMILES notation for (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
The canonical SMILES for (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid is C[C@@H](c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(N=[N+]=[N-])C(=O)O.
What is the InChIKey of (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
The InChIKey is JFYDLJYDRYQCHW-XLLULAGJSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10(14(15(22)23)19-20-18)12-9-21(16(24)25-17(2,3)4)13-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,22,23)/t10-,14?/m0/s1.
What are the key properties of (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid has a molecular weight of 344.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 170183884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).