(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid

C21H24N2O5S — CID 9267692

IUPAC(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-4-6-16(7-5-15)19(14-20(24)25)22-21(26)17-8-10-18(11-9-17)29(27,28)23-12-2-3-13-23/h4-11,19H,2-3,12-14H2,1H3,(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyPQQVLBCNUNWBLE-LJQANCHMSA-N
MW416.50 g/mol
LogP2.73
Rot. Bonds7

About (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid

(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 9267692) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
PubChem CID9267692
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-4-6-16(7-5-15)19(14-20(24)25)22-21(26)17-8-10-18(11-9-17)29(27,28)23-12-2-3-13-23/h4-11,19H,2-3,12-14H2,1H3,(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyPQQVLBCNUNWBLE-LJQANCHMSA-N
XLogP2.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 78625788
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
N-[(3-methylphenyl)-phenylmethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 133189694
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100683262
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
4-(azepan-1-ylsulfonyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 31397272
(2S)-2-phenyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 7059174

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid (CID 9267692) is (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid is Cc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is PQQVLBCNUNWBLE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-4-6-16(7-5-15)19(14-20(24)25)22-21(26)17-8-10-18(11-9-17)29(27,28)23-12-2-3-13-23/h4-11,19H,2-3,12-14H2,1H3,(H,22,26)(H,24,25)/t19-/m1/s1.
What are the key properties of (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 416.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 9267692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).