(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid

C17H25N3O6S — CID 23007978

IUPAC(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)cc1C
InChIInChI=1S/C17H25N3O6S/c1-12-11-13(3-5-15(12)26-2)27(24,25)20-9-7-19(8-10-20)16(21)6-4-14(18)17(22)23/h3,5,11,14H,4,6-10,18H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyUCYFBFLXQDQPLI-AWEZNQCLSA-N
MW399.47 g/mol
LogP0.03
Rot. Bonds7

About (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid (PubChem CID 23007978) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
PubChem CID23007978
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)cc1C
InChIInChI=1S/C17H25N3O6S/c1-12-11-13(3-5-15(12)26-2)27(24,25)20-9-7-19(8-10-20)16(21)6-4-14(18)17(22)23/h3,5,11,14H,4,6-10,18H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyUCYFBFLXQDQPLI-AWEZNQCLSA-N
XLogP0.03
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324137
1-(4-methoxy-3-methylphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazine
CID 991809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid (CID 23007978) is (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid is COc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)cc1C.
What is the InChIKey of (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is UCYFBFLXQDQPLI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-12-11-13(3-5-15(12)26-2)27(24,25)20-9-7-19(8-10-20)16(21)6-4-14(18)17(22)23/h3,5,11,14H,4,6-10,18H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 399.47 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 23007978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).