(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid

C13H15NO4S — CID 119238424

IUPAC(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)CSCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-9(13(17)18)14-12(16)8-19-7-11(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyWXXHZVSWIAKGIK-VIFPVBQESA-N
MW281.33 g/mol
LogP1.19
Rot. Bonds7

About (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid

(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid (PubChem CID 119238424) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
PubChem CID119238424
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)CSCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-9(13(17)18)14-12(16)8-19-7-11(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyWXXHZVSWIAKGIK-VIFPVBQESA-N
XLogP1.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
CID 110465900
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2-phenacylsulfanylacetamide
CID 51101270
N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-phenacylsulfanylacetamide
CID 95158742
(2S)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278000
(2R)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278001
N-[2-(methylamino)propyl]-2-phenacylsulfanylacetamide
CID 120832661
N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride
CID 119495825
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
2-phenacylsulfanyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 95685565
N-(2-amino-1-cyclopropylethyl)-2-phenacylsulfanylacetamide
CID 119613813
2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
CID 84557002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid (CID 119238424) is (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid is C[C@H](NC(=O)CSCC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid?
The InChIKey is WXXHZVSWIAKGIK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9(13(17)18)14-12(16)8-19-7-11(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid?
(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 119238424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).