(2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid

C23H28N2O4S — CID 59746231

IUPAC(2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
SMILESCc1cccc(C)c1C(=O)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C23H28N2O4S/c1-15(2)25(21(26)20-16(3)9-8-10-17(20)4)23(29)24-19(22(27)28)14-30-13-18-11-6-5-7-12-18/h5-12,15,19H,13-14H2,1-4H3,(H,24,29)(H,27,28)/t19-/m0/s1
InChIKeyUMOSVWGFTUFQLP-IBGZPJMESA-N
MW428.55 g/mol
LogP4.25
Rot. Bonds8

About (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid (PubChem CID 59746231) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
PubChem CID59746231
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
SMILESCc1cccc(C)c1C(=O)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C23H28N2O4S/c1-15(2)25(21(26)20-16(3)9-8-10-17(20)4)23(29)24-19(22(27)28)14-30-13-18-11-6-5-7-12-18/h5-12,15,19H,13-14H2,1-4H3,(H,24,29)(H,27,28)/t19-/m0/s1
InChIKeyUMOSVWGFTUFQLP-IBGZPJMESA-N
XLogP4.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid with MolForge

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Related Compounds

Abt-839
CID 447312
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
CID 24968271
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10601855
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651030
lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679292
N~2~-{[(1s)-1-Carboxy-3-(Methylsulfanyl)propyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228323
(R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
CID 155907144
(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
CID 155907145
(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
CID 155907146
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10507612

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid (CID 59746231) is (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid is Cc1cccc(C)c1C(=O)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
The InChIKey is UMOSVWGFTUFQLP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15(2)25(21(26)20-16(3)9-8-10-17(20)4)23(29)24-19(22(27)28)14-30-13-18-11-6-5-7-12-18/h5-12,15,19H,13-14H2,1-4H3,(H,24,29)(H,27,28)/t19-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid has a molecular weight of 428.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).