2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid

C14H17NO3S2 — CID 123713502

IUPAC2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(=S)CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-10(16)15-12(14(17)18)9-20-13(19)8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLFYPWWWNGQPGLQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.27
Rot. Bonds7

About 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid

2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid (PubChem CID 123713502) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
PubChem CID123713502
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(=S)CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-10(16)15-12(14(17)18)9-20-13(19)8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLFYPWWWNGQPGLQ-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
N-[(2R)-1-hydroxy-3-oxo-5-phenylpentan-2-yl]acetamide
CID 146894661
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
CID 131882838
CID 131882838
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid (CID 123713502) is 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid is CC(=O)NC(CSC(=S)CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid?
The InChIKey is LFYPWWWNGQPGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-10(16)15-12(14(17)18)9-20-13(19)8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid?
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid has a molecular weight of 311.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid is sourced from PubChem (CID 123713502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).