3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C20H28N4O7S — CID 19998786

IUPAC3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H28N4O7S/c1-32-8-7-13(21)18(29)23-14(9-12-5-3-2-4-6-12)20(31)24-15(10-16(25)26)19(30)22-11-17(27)28/h2-6,13-15H,7-11,21H2,1H3,(H,22,30)(H,23,29)(H,24,31)(H,25,26)(H,27,28)
InChIKeyJIACQDWLHGFEKB-UHFFFAOYSA-N
MW468.53 g/mol
LogP-1.05
Rot. Bonds14

About 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 19998786) has the molecular formula C20H28N4O7S and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID19998786
Molecular FormulaC20H28N4O7S
Molecular Weight468.53 g/mol
Exact Mass468.17
IUPAC Name3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H28N4O7S/c1-32-8-7-13(21)18(29)23-14(9-12-5-3-2-4-6-12)20(31)24-15(10-16(25)26)19(30)22-11-17(27)28/h2-6,13-15H,7-11,21H2,1H3,(H,22,30)(H,23,29)(H,24,31)(H,25,26)(H,27,28)
InChIKeyJIACQDWLHGFEKB-UHFFFAOYSA-N
XLogP-1.05
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697651
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19999105
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19998794
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18311705
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 19997784
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 67885918
2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19422912
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19998860
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18251933
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18482002

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 19998786) is 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is JIACQDWLHGFEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O7S/c1-32-8-7-13(21)18(29)23-14(9-12-5-3-2-4-6-12)20(31)24-15(10-16(25)26)19(30)22-11-17(27)28/h2-6,13-15H,7-11,21H2,1H3,(H,22,30)(H,23,29)(H,24,31)(H,25,26)(H,27,28).
What are the key properties of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 468.53 g/mol, XLogP of -1.05, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 19998786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).