[4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

C24H28N4O6S2 — CID 46864724

IUPAC[4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C24H28N4O6S2/c1-15-16(2)35-23(25-15)21(14-18-9-11-19(12-10-18)28-36(31,32)33)26-22(29)20(27-24(30)34-3)13-17-7-5-4-6-8-17/h4-12,20-21,28H,13-14H2,1-3H3,(H,26,29)(H,27,30)(H,31,32,33)/t20-,21-/m0/s1
InChIKeyJEGPJCVGGPRJOW-SFTDATJTSA-N
MW532.64 g/mol
LogP3.34
Rot. Bonds10

About [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 46864724) has the molecular formula C24H28N4O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID46864724
Molecular FormulaC24H28N4O6S2
Molecular Weight532.64 g/mol
Exact Mass532.15
IUPAC Name[4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C24H28N4O6S2/c1-15-16(2)35-23(25-15)21(14-18-9-11-19(12-10-18)28-36(31,32)33)26-22(29)20(27-24(30)34-3)13-17-7-5-4-6-8-17/h4-12,20-21,28H,13-14H2,1-3H3,(H,26,29)(H,27,30)(H,31,32,33)/t20-,21-/m0/s1
InChIKeyJEGPJCVGGPRJOW-SFTDATJTSA-N
XLogP3.34
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 46864724) is [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)c(C)s1.
What is the InChIKey of [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is JEGPJCVGGPRJOW-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28N4O6S2/c1-15-16(2)35-23(25-15)21(14-18-9-11-19(12-10-18)28-36(31,32)33)26-22(29)20(27-24(30)34-3)13-17-7-5-4-6-8-17/h4-12,20-21,28H,13-14H2,1-3H3,(H,26,29)(H,27,30)(H,31,32,33)/t20-,21-/m0/s1.
What are the key properties of [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 532.64 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 46864724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).