(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

C16H21N2O4S- — CID 2282617

IUPAC(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t13-,14+/m0/s1
InChIKeyWKZUDETWSFSLBB-UONOGXRCSA-M
MW337.42 g/mol
LogP-0.28
Rot. Bonds9

About (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 2282617) has the molecular formula C16H21N2O4S- and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID2282617
Molecular FormulaC16H21N2O4S-
Molecular Weight337.42 g/mol
Exact Mass337.12
IUPAC Name(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t13-,14+/m0/s1
InChIKeyWKZUDETWSFSLBB-UONOGXRCSA-M
XLogP-0.28
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 36688527
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (CID 2282617) is (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is WKZUDETWSFSLBB-UONOGXRCSA-M. The full InChI is InChI=1S/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 337.42 g/mol, XLogP of -0.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2282617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).