(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

C27H27N3O4S — CID 25012876

IUPAC(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC=Cc1cccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C27H27N3O4S/c1-3-23-5-4-6-24-12-9-22(19-26(23)24)8-7-21-10-13-25(14-11-21)29-15-17-30(18-16-29)35(33,34)28-20(2)27(31)32/h3-6,9-14,19-20,28H,1,15-18H2,2H3,(H,31,32)/t20-/m1/s1
InChIKeyCJHJMNZALDFXHT-HXUWFJFHSA-N
MW489.60 g/mol
LogP3.31
Rot. Bonds6

About (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 25012876) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID25012876
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC=Cc1cccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C27H27N3O4S/c1-3-23-5-4-6-24-12-9-22(19-26(23)24)8-7-21-10-13-25(14-11-21)29-15-17-30(18-16-29)35(33,34)28-20(2)27(31)32/h3-6,9-14,19-20,28H,1,15-18H2,2H3,(H,31,32)/t20-/m1/s1
InChIKeyCJHJMNZALDFXHT-HXUWFJFHSA-N
XLogP3.31
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68935994
2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
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methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 59286048
4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide
CID 89080279
methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
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(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 25012553
(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid
CID 68587072
(2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
CID 68589220
(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 87512682
(2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 90708108
2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 68588495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 25012876) is (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is C=Cc1cccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)cc12.
What is the InChIKey of (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is CJHJMNZALDFXHT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-3-23-5-4-6-24-12-9-22(19-26(23)24)8-7-21-10-13-25(14-11-21)29-15-17-30(18-16-29)35(33,34)28-20(2)27(31)32/h3-6,9-14,19-20,28H,1,15-18H2,2H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 489.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 25012876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).