(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid

C25H32N2O5S — CID 57321045

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@@H](CSCCCc1ccccc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N2O5S/c1-17(2)21(15-33-12-6-9-18-7-4-3-5-8-18)27-25(30)26-20(14-24(28)29)19-10-11-22-23(13-19)32-16-31-22/h3-5,7-8,10-11,13,17,20-21H,6,9,12,14-16H2,1-2H3,(H,28,29)(H2,26,27,30)/t20-,21+/m0/s1
InChIKeyURRFVPJFGUUAQQ-LEWJYISDSA-N
MW472.61 g/mol
LogP4.62
Rot. Bonds12

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid (PubChem CID 57321045) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid
PubChem CID57321045
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@@H](CSCCCc1ccccc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N2O5S/c1-17(2)21(15-33-12-6-9-18-7-4-3-5-8-18)27-25(30)26-20(14-24(28)29)19-10-11-22-23(13-19)32-16-31-22/h3-5,7-8,10-11,13,17,20-21H,6,9,12,14-16H2,1-2H3,(H,28,29)(H2,26,27,30)/t20-,21+/m0/s1
InChIKeyURRFVPJFGUUAQQ-LEWJYISDSA-N
XLogP4.62
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid
CID 57282146
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid
CID 56992448
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
CID 77229271
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid
CID 57216657
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
CID 118113417
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid (CID 57321045) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid is CC(C)[C@@H](CSCCCc1ccccc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is URRFVPJFGUUAQQ-LEWJYISDSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-17(2)21(15-33-12-6-9-18-7-4-3-5-8-18)27-25(30)26-20(14-24(28)29)19-10-11-22-23(13-19)32-16-31-22/h3-5,7-8,10-11,13,17,20-21H,6,9,12,14-16H2,1-2H3,(H,28,29)(H2,26,27,30)/t20-,21+/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 472.61 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 57321045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).