3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid

C16H22N4O4S2 — CID 137375797

IUPAC3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid
SMILESCC(C)(C)SSCC(CC(=O)O)NC(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C16H22N4O4S2/c1-16(2,3)26-25-10-13(8-14(21)22)18-15(23)24-9-11-4-6-12(7-5-11)19-20-17/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyIAVCWIRTZFBECK-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.88
Rot. Bonds9

About 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid

3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid (PubChem CID 137375797) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid.

Molecular Properties

Compound Name3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid
PubChem CID137375797
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC Name3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid
SMILESCC(C)(C)SSCC(CC(=O)O)NC(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C16H22N4O4S2/c1-16(2,3)26-25-10-13(8-14(21)22)18-15(23)24-9-11-4-6-12(7-5-11)19-20-17/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyIAVCWIRTZFBECK-UHFFFAOYSA-N
XLogP4.88
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
CID 135300649
(2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate
CID 158878939
2-[[(4-azidophenyl)methoxycarbonylamino]methoxy]acetic acid
CID 168986605
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate
CID 58185174
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate
CID 155004586
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948

Frequently Asked Questions

What is the IUPAC name of 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid?
The IUPAC name of 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid (CID 137375797) is 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid.
What is the SMILES notation for 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid?
The canonical SMILES for 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid is CC(C)(C)SSCC(CC(=O)O)NC(=O)OCc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid?
The InChIKey is IAVCWIRTZFBECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-16(2,3)26-25-10-13(8-14(21)22)18-15(23)24-9-11-4-6-12(7-5-11)19-20-17/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid?
3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid has a molecular weight of 398.51 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid is sourced from PubChem (CID 137375797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).