(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid

C27H30N4O7S2 — CID 22901113

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C27H30N4O7S2/c1-27(2)16-39-23(29-27)24(32)31(40(36,37)21-9-5-7-18-8-6-14-28-22(18)21)20(25(33)34)15-17-10-12-19(13-11-17)38-26(35)30(3)4/h5-14,20,23,29H,15-16H2,1-4H3,(H,33,34)/t20-,23-/m0/s1
InChIKeyFMMIVSVSQKWBSN-REWPJTCUSA-N
MW586.69 g/mol
LogP2.95
Rot. Bonds8

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid (PubChem CID 22901113) has the molecular formula C27H30N4O7S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid
PubChem CID22901113
Molecular FormulaC27H30N4O7S2
Molecular Weight586.69 g/mol
Exact Mass586.16
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C27H30N4O7S2/c1-27(2)16-39-23(29-27)24(32)31(40(36,37)21-9-5-7-18-8-6-14-28-22(18)21)20(25(33)34)15-17-10-12-19(13-11-17)38-26(35)30(3)4/h5-14,20,23,29H,15-16H2,1-4H3,(H,33,34)/t20-,23-/m0/s1
InChIKeyFMMIVSVSQKWBSN-REWPJTCUSA-N
XLogP2.95
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 5308685
N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide
CID 11250820
(2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 25102712
(S)-N-(5-methoxy-2-methylphenyl)-1-(quinolin-8-ylsulfonyl)pyrrolidine-2-carboxamide
CID 50897759
(2S)-N-(2-methoxy-5-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 50897766
N-(2-Methoxyphenyl)-3-phenyl-2-(quinoline-8-sulfonamido)propanamide
CID 20880633
N-[(2-Methoxyphenyl)methyl]-3-phenyl-2-(quinoline-8-sulfonamido)propanamide
CID 20950517
tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
CID 45268843
(2S)-N-[(2-methoxyphenyl)methyl]-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 49842898
methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
CID 102027681
N-(4-methoxybenzyl)-1-[(quinolin-8-ylsulfonyl)amino]cyclohexanecarboxamide
CID 20880608
N-[(2-Methoxyphenyl)methyl]-1-(quinoline-8-sulfonamido)cyclohexane-1-carboxamide
CID 20880612

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid (CID 22901113) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid?
The InChIKey is FMMIVSVSQKWBSN-REWPJTCUSA-N. The full InChI is InChI=1S/C27H30N4O7S2/c1-27(2)16-39-23(29-27)24(32)31(40(36,37)21-9-5-7-18-8-6-14-28-22(18)21)20(25(33)34)15-17-10-12-19(13-11-17)38-26(35)30(3)4/h5-14,20,23,29H,15-16H2,1-4H3,(H,33,34)/t20-,23-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid has a molecular weight of 586.69 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid is sourced from PubChem (CID 22901113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).