[4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid

C23H28FN3O4S — CID 166716491

IUPAC[4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid
SMILESC/C=C(CC)\N=C(/C)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O4S/c1-4-19(5-2)25-16(3)22(26-23(28)15-18-8-6-7-9-21(18)24)14-17-10-12-20(13-11-17)27-32(29,30)31/h4,6-13,22,27H,5,14-15H2,1-3H3,(H,26,28)(H,29,30,31)/b19-4-,25-16+/t22-/m0/s1
InChIKeyYMSOLRUVTPXXBA-JWRPZJEGSA-N
MW461.56 g/mol
LogP4.09
Rot. Bonds10

About [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid

[4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid (PubChem CID 166716491) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid
PubChem CID166716491
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name[4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid
SMILESC/C=C(CC)\N=C(/C)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O4S/c1-4-19(5-2)25-16(3)22(26-23(28)15-18-8-6-7-9-21(18)24)14-17-10-12-20(13-11-17)27-32(29,30)31/h4,6-13,22,27H,5,14-15H2,1-3H3,(H,26,28)(H,29,30,31)/b19-4-,25-16+/t22-/m0/s1
InChIKeyYMSOLRUVTPXXBA-JWRPZJEGSA-N
XLogP4.09
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
CID 10024248
2-(2-fluorophenyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7936631
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-fluorophenyl)acetamide
CID 61118898
[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
CID 143601504
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid
CID 10364401
N-[(2R)-butan-2-yl]-2-(2-fluorophenyl)acetamide
CID 94102090
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
(3R)-3-amino-4-(2-fluorophenyl)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11233630
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
2-(2-fluorophenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799919

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid (CID 166716491) is [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid is C/C=C(CC)\N=C(/C)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)Cc1ccccc1F.
What is the InChIKey of [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid?
The InChIKey is YMSOLRUVTPXXBA-JWRPZJEGSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-4-19(5-2)25-16(3)22(26-23(28)15-18-8-6-7-9-21(18)24)14-17-10-12-20(13-11-17)27-32(29,30)31/h4,6-13,22,27H,5,14-15H2,1-3H3,(H,26,28)(H,29,30,31)/b19-4-,25-16+/t22-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid has a molecular weight of 461.56 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-[(Z)-pent-2-en-3-yl]iminobutyl]phenyl]sulfamic acid is sourced from PubChem (CID 166716491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).