5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid

C19H22ClN3O6S — CID 67706916

IUPAC5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@H](COc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O6S/c20-14-6-8-16(9-7-14)30(27,28)23-17(13-29-15-4-3-10-21-12-15)19(26)22-11-2-1-5-18(24)25/h3-4,6-10,12,17,23H,1-2,5,11,13H2,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyVVEDZIURNZCNIK-KRWDZBQOSA-N
MW455.92 g/mol
LogP1.83
Rot. Bonds12

About 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid

5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid (PubChem CID 67706916) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid
PubChem CID67706916
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Name5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@H](COc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O6S/c20-14-6-8-16(9-7-14)30(27,28)23-17(13-29-15-4-3-10-21-12-15)19(26)22-11-2-1-5-18(24)25/h3-4,6-10,12,17,23H,1-2,5,11,13H2,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyVVEDZIURNZCNIK-KRWDZBQOSA-N
XLogP1.83
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(4-Chloro-benzenesulfonylamino)-4-[2-(pyridin-3-yloxy)-ethyl]-octanoic acid
CID 10321764
(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10343973
(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 11744722
(2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110197056
1-(3-Methoxybenzenesulfonyl)-N-(2-methoxyethyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carboxamide
CID 110198866
1-(Benzenesulfonyl)-N-methyl-4-(pyridin-3-yloxy)pyrrolidine-2-carboxamide
CID 110197017
1-(Benzenesulfonyl)-N-(2-methoxyethyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carboxamide
CID 110197046
(2R,4S)-N-(2-methoxyethyl)-1-(3-methoxyphenyl)sulfonyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110197048
(2S,4S)-1-(benzenesulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198785
4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide
CID 24936154
Methyl 8-(p-chlorophenylsulfonamido)-4-[2-(3-pyridyloxy)ethyl]-octanoate
CID 10027654
methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid (CID 67706916) is 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)[C@H](COc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid?
The InChIKey is VVEDZIURNZCNIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c20-14-6-8-16(9-7-14)30(27,28)23-17(13-29-15-4-3-10-21-12-15)19(26)22-11-2-1-5-18(24)25/h3-4,6-10,12,17,23H,1-2,5,11,13H2,(H,22,26)(H,24,25)/t17-/m0/s1.
What are the key properties of 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid?
5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid has a molecular weight of 455.92 g/mol, XLogP of 1.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 67706916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).