(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid

C23H28N2O5S2 — CID 56992448

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid
SMILESCSCC[C@@H](CSc1ccccc1)N(C)C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5S2/c1-25(17(10-11-31-2)14-32-18-6-4-3-5-7-18)23(28)24-19(13-22(26)27)16-8-9-20-21(12-16)30-15-29-20/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,24,28)(H,26,27)/t17-,19-/m0/s1
InChIKeyAHKPTLBFTBCQHL-HKUYNNGSSA-N
MW476.62 g/mol
LogP4.49
Rot. Bonds11

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid (PubChem CID 56992448) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid
PubChem CID56992448
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid
SMILESCSCC[C@@H](CSc1ccccc1)N(C)C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5S2/c1-25(17(10-11-31-2)14-32-18-6-4-3-5-7-18)23(28)24-19(13-22(26)27)16-8-9-20-21(12-16)30-15-29-20/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,24,28)(H,26,27)/t17-,19-/m0/s1
InChIKeyAHKPTLBFTBCQHL-HKUYNNGSSA-N
XLogP4.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid (CID 56992448) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid is CSCC[C@@H](CSc1ccccc1)N(C)C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid?
The InChIKey is AHKPTLBFTBCQHL-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-25(17(10-11-31-2)14-32-18-6-4-3-5-7-18)23(28)24-19(13-22(26)27)16-8-9-20-21(12-16)30-15-29-20/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,24,28)(H,26,27)/t17-,19-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid has a molecular weight of 476.62 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 56992448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).