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

C23H26N4O6S2 — CID 46864681

IUPAC[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)cs1
InChIInChI=1S/C23H26N4O6S2/c1-15-14-34-22(24-15)20(13-17-8-10-18(11-9-17)27-35(30,31)32)25-21(28)19(26-23(29)33-2)12-16-6-4-3-5-7-16/h3-11,14,19-20,27H,12-13H2,1-2H3,(H,25,28)(H,26,29)(H,30,31,32)/t19-,20-/m0/s1
InChIKeyYGOAMOKFHNYNHK-PMACEKPBSA-N
MW518.62 g/mol
LogP3.03
Rot. Bonds10

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

[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 46864681) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID46864681
Molecular FormulaC23H26N4O6S2
Molecular Weight518.62 g/mol
Exact Mass518.13
IUPAC Name[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)cs1
InChIInChI=1S/C23H26N4O6S2/c1-15-14-34-22(24-15)20(13-17-8-10-18(11-9-17)27-35(30,31)32)25-21(28)19(26-23(29)33-2)12-16-6-4-3-5-7-16/h3-11,14,19-20,27H,12-13H2,1-2H3,(H,25,28)(H,26,29)(H,30,31,32)/t19-,20-/m0/s1
InChIKeyYGOAMOKFHNYNHK-PMACEKPBSA-N
XLogP3.03
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.03
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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Related Compounds

CID 46700782
CID 46700782
CID 24815971
CID 24815971
CID 23642291
CID 23642291
CID 24815028
CID 24815028
CID 24815874
CID 24815874
CID 24815875
CID 24815875
CID 24815876
CID 24815876
CID 24816374
CID 24816374
CID 24857291
CID 24857291
CID 46864682
CID 46864682
CID 46864683
CID 46864683
CID 46864684
CID 46864684

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 46864681) is [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)cs1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is YGOAMOKFHNYNHK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-15-14-34-22(24-15)20(13-17-8-10-18(11-9-17)27-35(30,31)32)25-21(28)19(26-23(29)33-2)12-16-6-4-3-5-7-16/h3-11,14,19-20,27H,12-13H2,1-2H3,(H,25,28)(H,26,29)(H,30,31,32)/t19-,20-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 518.62 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 46864681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).