3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C21H30N4O7S — CID 18234046

IUPAC3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C21H30N4O7S/c1-12(22)18(28)24-16(11-17(26)27)20(30)25-15(10-13-6-4-3-5-7-13)19(29)23-14(21(31)32)8-9-33-2/h3-7,12,14-16H,8-11,22H2,1-2H3,(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32)
InChIKeyHJERMWHLPZFYCY-UHFFFAOYSA-N
MW482.56 g/mol
LogP-0.66
Rot. Bonds14

About 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18234046) has the molecular formula C21H30N4O7S and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18234046
Molecular FormulaC21H30N4O7S
Molecular Weight482.56 g/mol
Exact Mass482.18
IUPAC Name3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C21H30N4O7S/c1-12(22)18(28)24-16(11-17(26)27)20(30)25-15(10-13-6-4-3-5-7-13)19(29)23-14(21(31)32)8-9-33-2/h3-7,12,14-16H,8-11,22H2,1-2H3,(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32)
InChIKeyHJERMWHLPZFYCY-UHFFFAOYSA-N
XLogP-0.66
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237789
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18237603
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234821
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18237990
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18296671
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967
3-(2-aminopropanoylamino)-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18218317
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18251933
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250766
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18749960

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18234046) is 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HJERMWHLPZFYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7S/c1-12(22)18(28)24-16(11-17(26)27)20(30)25-15(10-13-6-4-3-5-7-13)19(29)23-14(21(31)32)8-9-33-2/h3-7,12,14-16H,8-11,22H2,1-2H3,(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32).
What are the key properties of 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 482.56 g/mol, XLogP of -0.66, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18234046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).