(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide

C22H28N4O4S — CID 71359451

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H28N4O4S/c1-31-13-17(23)21(29)26-19(12-15-7-9-16(27)10-8-15)22(30)25-18(20(24)28)11-14-5-3-2-4-6-14/h2-10,17-19,27H,11-13,23H2,1H3,(H2,24,28)(H,25,30)(H,26,29)/t17-,18-,19-/m0/s1
InChIKeyGZWCNVYJWHUTSZ-FHWLQOOXSA-N
MW444.56 g/mol
LogP0.32
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 71359451) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID71359451
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H28N4O4S/c1-31-13-17(23)21(29)26-19(12-15-7-9-16(27)10-8-15)22(30)25-18(20(24)28)11-14-5-3-2-4-6-14/h2-10,17-19,27H,11-13,23H2,1H3,(H2,24,28)(H,25,30)(H,26,29)/t17-,18-,19-/m0/s1
InChIKeyGZWCNVYJWHUTSZ-FHWLQOOXSA-N
XLogP0.32
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999090
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10507262
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
(3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 15168191
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998777
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide (CID 71359451) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide is CSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is GZWCNVYJWHUTSZ-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-31-13-17(23)21(29)26-19(12-15-7-9-16(27)10-8-15)22(30)25-18(20(24)28)11-14-5-3-2-4-6-14/h2-10,17-19,27H,11-13,23H2,1H3,(H2,24,28)(H,25,30)(H,26,29)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 444.56 g/mol, XLogP of 0.32, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 71359451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).