[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C26H32N4O5S2 — CID 24815875

IUPAC[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C26H32N4O5S2/c1-17(31)27-21(14-18-8-6-5-7-9-18)24(32)28-22(25-29-23(16-36-25)26(2,3)4)15-19-10-12-20(13-11-19)30-37(33,34)35/h5-13,16,21-22,30H,14-15H2,1-4H3,(H,27,31)(H,28,32)(H,33,34,35)/t21-,22-/m0/s1
InChIKeyRGULHINSXZCWCM-VXKWHMMOSA-N
MW544.70 g/mol
LogP3.80
Rot. Bonds10

About [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24815875) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24815875
Molecular FormulaC26H32N4O5S2
Molecular Weight544.70 g/mol
Exact Mass544.18
IUPAC Name[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C26H32N4O5S2/c1-17(31)27-21(14-18-8-6-5-7-9-18)24(32)28-22(25-29-23(16-36-25)26(2,3)4)15-19-10-12-20(13-11-19)30-37(33,34)35/h5-13,16,21-22,30H,14-15H2,1-4H3,(H,27,31)(H,28,32)(H,33,34,35)/t21-,22-/m0/s1
InChIKeyRGULHINSXZCWCM-VXKWHMMOSA-N
XLogP3.80
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815874
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815876
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24816374
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857291
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864681
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864682
[4-[(2S)-2-(4-tert-butyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864683
[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864684

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24815875) is [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is RGULHINSXZCWCM-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-17(31)27-21(14-18-8-6-5-7-9-18)24(32)28-22(25-29-23(16-36-25)26(2,3)4)15-19-10-12-20(13-11-19)30-37(33,34)35/h5-13,16,21-22,30H,14-15H2,1-4H3,(H,27,31)(H,28,32)(H,33,34,35)/t21-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 544.70 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).