(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid

C23H25FN4O5S — CID 58723774

IUPAC(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C23H25FN4O5S/c1-15(19-14-25-20-5-3-2-4-18(19)20)21(22(29)30)26-23(31)27-10-12-28(13-11-27)34(32,33)17-8-6-16(24)7-9-17/h2-9,14-15,21,25H,10-13H2,1H3,(H,26,31)(H,29,30)/t15-,21+/m0/s1
InChIKeyJVTNRKLYNXXIKG-YCRPNKLZSA-N
MW488.54 g/mol
LogP2.58
Rot. Bonds6

About (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid

(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid (PubChem CID 58723774) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
PubChem CID58723774
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C23H25FN4O5S/c1-15(19-14-25-20-5-3-2-4-18(19)20)21(22(29)30)26-23(31)27-10-12-28(13-11-27)34(32,33)17-8-6-16(24)7-9-17/h2-9,14-15,21,25H,10-13H2,1H3,(H,26,31)(H,29,30)/t15-,21+/m0/s1
InChIKeyJVTNRKLYNXXIKG-YCRPNKLZSA-N
XLogP2.58
TPSA122.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 74661727
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723685
(2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723632
methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 124645062
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723629
N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 59890511
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 58723558
N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 58724039

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid (CID 58723774) is (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
The InChIKey is JVTNRKLYNXXIKG-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-15(19-14-25-20-5-3-2-4-18(19)20)21(22(29)30)26-23(31)27-10-12-28(13-11-27)34(32,33)17-8-6-16(24)7-9-17/h2-9,14-15,21,25H,10-13H2,1H3,(H,26,31)(H,29,30)/t15-,21+/m0/s1.
What are the key properties of (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid has a molecular weight of 488.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 58723774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).