3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate

C14H19NO3S — CID 107775756

IUPAC3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OCCCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-11(16)15-13(10-19)14(17)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,19H,5,8-10H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyUFKFXFXOZVCSNI-ZDUSSCGKSA-N
MW281.38 g/mol
LogP1.60
Rot. Bonds7

About 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate

3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 107775756) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID107775756
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OCCCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-11(16)15-13(10-19)14(17)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,19H,5,8-10H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyUFKFXFXOZVCSNI-ZDUSSCGKSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775731
octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
2-acetamido-4-phenylbutanamide
CID 67451841
CID 175978198
CID 175978198
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
(2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate
CID 102030710
(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate
CID 25192392
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate (CID 107775756) is 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is UFKFXFXOZVCSNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(16)15-13(10-19)14(17)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,19H,5,8-10H2,1H3,(H,15,16)/t13-/m0/s1.
What are the key properties of 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate?
3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 107775756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).