(2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

C21H33N3O4S2 — CID 87990306

IUPAC(2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCCCN(CC1NCCC1S)c1cccc(C(=O)N[C@@H](CCSC)C(=O)O)c1
InChIInChI=1S/C21H33N3O4S2/c1-28-11-4-10-24(14-18-19(29)7-9-22-18)16-6-3-5-15(13-16)20(25)23-17(21(26)27)8-12-30-2/h3,5-6,13,17-19,22,29H,4,7-12,14H2,1-2H3,(H,23,25)(H,26,27)/t17-,18?,19?/m0/s1
InChIKeyBBBVBUPKQNGDBK-VIQWUECVSA-N
MW455.65 g/mol
LogP2.13
Rot. Bonds13

About (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 87990306) has the molecular formula C21H33N3O4S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID87990306
Molecular FormulaC21H33N3O4S2
Molecular Weight455.65 g/mol
Exact Mass455.19
IUPAC Name(2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCCCN(CC1NCCC1S)c1cccc(C(=O)N[C@@H](CCSC)C(=O)O)c1
InChIInChI=1S/C21H33N3O4S2/c1-28-11-4-10-24(14-18-19(29)7-9-22-18)16-6-3-5-15(13-16)20(25)23-17(21(26)27)8-12-30-2/h3,5-6,13,17-19,22,29H,4,7-12,14H2,1-2H3,(H,23,25)(H,26,27)/t17-,18?,19?/m0/s1
InChIKeyBBBVBUPKQNGDBK-VIQWUECVSA-N
XLogP2.13
TPSA90.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87983864
(2S)-2-[[2-benzyl-4-[[(2R,3S)-3-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87983865
4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62032424
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958
(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104909365
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 87990306) is (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is COCCCN(CC1NCCC1S)c1cccc(C(=O)N[C@@H](CCSC)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BBBVBUPKQNGDBK-VIQWUECVSA-N. The full InChI is InChI=1S/C21H33N3O4S2/c1-28-11-4-10-24(14-18-19(29)7-9-22-18)16-6-3-5-15(13-16)20(25)23-17(21(26)27)8-12-30-2/h3,5-6,13,17-19,22,29H,4,7-12,14H2,1-2H3,(H,23,25)(H,26,27)/t17-,18?,19?/m0/s1.
What are the key properties of (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 455.65 g/mol, XLogP of 2.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87990306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).