2-(3-methylbutanethioylamino)-3-phenylpropanoic acid

C14H19NO2S — CID 11459778

IUPAC2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
SMILESCC(C)CC(=S)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO2S/c1-10(2)8-13(18)15-12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyDGPRAHGWTZCQKN-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid

2-(3-methylbutanethioylamino)-3-phenylpropanoic acid (PubChem CID 11459778) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
PubChem CID11459778
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
SMILESCC(C)CC(=S)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO2S/c1-10(2)8-13(18)15-12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyDGPRAHGWTZCQKN-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 102267737
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid (CID 11459778) is 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid is CC(C)CC(=S)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid?
The InChIKey is DGPRAHGWTZCQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(2)8-13(18)15-12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid?
2-(3-methylbutanethioylamino)-3-phenylpropanoic acid has a molecular weight of 265.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanethioylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 11459778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).