2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid

C26H34N4O8S — CID 175266035

IUPAC2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)OCC(CO)COc2ccc(CCC(NC(=O)[C@@H](N=[N+]=[N-])C(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C26H34N4O8S/c1-17(2)24(29-30-27)25(32)28-23(26(33)34)13-8-19-6-9-21(10-7-19)37-15-20(14-31)16-38-39(35,36)22-11-4-18(3)5-12-22/h4-7,9-12,17,20,23-24,31H,8,13-16H2,1-3H3,(H,28,32)(H,33,34)/t20?,23?,24-/m0/s1
InChIKeyIZIXHBLLFRRZDX-BOYUCYPVSA-N
MW562.65 g/mol
LogP3.22
Rot. Bonds16

About 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid

2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid (PubChem CID 175266035) has the molecular formula C26H34N4O8S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid
PubChem CID175266035
Molecular FormulaC26H34N4O8S
Molecular Weight562.65 g/mol
Exact Mass562.21
IUPAC Name2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)OCC(CO)COc2ccc(CCC(NC(=O)[C@@H](N=[N+]=[N-])C(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C26H34N4O8S/c1-17(2)24(29-30-27)25(32)28-23(26(33)34)13-8-19-6-9-21(10-7-19)37-15-20(14-31)16-38-39(35,36)22-11-4-18(3)5-12-22/h4-7,9-12,17,20,23-24,31H,8,13-16H2,1-3H3,(H,28,32)(H,33,34)/t20?,23?,24-/m0/s1
InChIKeyIZIXHBLLFRRZDX-BOYUCYPVSA-N
XLogP3.22
TPSA187.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 174592962
methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate
CID 59552634
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
CID 57482746
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid
CID 154067831
methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate
CID 76593667
2-[2-(4-methylphenoxy)propanoylamino]pentanoic acid
CID 43630623
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate
CID 11092710
4-[4-(2-ethylbutoxy)phenyl]butan-2-amine
CID 82926712
methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate
CID 59552598

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid?
The IUPAC name of 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid (CID 175266035) is 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid?
The canonical SMILES for 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid is Cc1ccc(S(=O)(=O)OCC(CO)COc2ccc(CCC(NC(=O)[C@@H](N=[N+]=[N-])C(C)C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid?
The InChIKey is IZIXHBLLFRRZDX-BOYUCYPVSA-N. The full InChI is InChI=1S/C26H34N4O8S/c1-17(2)24(29-30-27)25(32)28-23(26(33)34)13-8-19-6-9-21(10-7-19)37-15-20(14-31)16-38-39(35,36)22-11-4-18(3)5-12-22/h4-7,9-12,17,20,23-24,31H,8,13-16H2,1-3H3,(H,28,32)(H,33,34)/t20?,23?,24-/m0/s1.
What are the key properties of 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid?
2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid has a molecular weight of 562.65 g/mol, XLogP of 3.22, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid is sourced from PubChem (CID 175266035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).