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

C24H28N4O5S2 — CID 24815874

IUPAC[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)n1
InChIInChI=1S/C24H28N4O5S2/c1-3-19-15-34-24(26-19)22(14-18-9-11-20(12-10-18)28-35(31,32)33)27-23(30)21(25-16(2)29)13-17-7-5-4-6-8-17/h4-12,15,21-22,28H,3,13-14H2,1-2H3,(H,25,29)(H,27,30)(H,31,32,33)/t21-,22-/m0/s1
InChIKeyQFPXHOSHKYXCBU-VXKWHMMOSA-N
MW516.65 g/mol
LogP3.07
Rot. Bonds11

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

[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24815874) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24815874
Molecular FormulaC24H28N4O5S2
Molecular Weight516.65 g/mol
Exact Mass516.15
IUPAC Name[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)n1
InChIInChI=1S/C24H28N4O5S2/c1-3-19-15-34-24(26-19)22(14-18-9-11-20(12-10-18)28-35(31,32)33)27-23(30)21(25-16(2)29)13-17-7-5-4-6-8-17/h4-12,15,21-22,28H,3,13-14H2,1-2H3,(H,25,29)(H,27,30)(H,31,32,33)/t21-,22-/m0/s1
InChIKeyQFPXHOSHKYXCBU-VXKWHMMOSA-N
XLogP3.07
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24815874) is [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-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-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)n1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is QFPXHOSHKYXCBU-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-3-19-15-34-24(26-19)22(14-18-9-11-20(12-10-18)28-35(31,32)33)27-23(30)21(25-16(2)29)13-17-7-5-4-6-8-17/h4-12,15,21-22,28H,3,13-14H2,1-2H3,(H,25,29)(H,27,30)(H,31,32,33)/t21-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 516.65 g/mol, XLogP of 3.07, 11 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-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).