3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

C22H32N4O8S — CID 18749960

IUPAC3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N4O8S/c1-12(27)18(23)21(32)24-14(8-9-35-2)19(30)25-15(11-17(28)29)20(31)26-16(22(33)34)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,27H,8-11,23H2,1-2H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyPSCOIQONGKHPFV-UHFFFAOYSA-N
MW512.59 g/mol
LogP-1.30
Rot. Bonds15

About 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 18749960) has the molecular formula C22H32N4O8S and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
PubChem CID18749960
Molecular FormulaC22H32N4O8S
Molecular Weight512.59 g/mol
Exact Mass512.19
IUPAC Name3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N4O8S/c1-12(27)18(23)21(32)24-14(8-9-35-2)19(30)25-15(11-17(28)29)20(31)26-16(22(33)34)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,27H,8-11,23H2,1-2H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyPSCOIQONGKHPFV-UHFFFAOYSA-N
XLogP-1.30
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502055
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18750147
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 18748145
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19941499
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750145
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18746545
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18749959
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18750538
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18234046
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18747355
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 18749960) is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The InChIKey is PSCOIQONGKHPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8S/c1-12(27)18(23)21(32)24-14(8-9-35-2)19(30)25-15(11-17(28)29)20(31)26-16(22(33)34)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,27H,8-11,23H2,1-2H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34).
What are the key properties of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 512.59 g/mol, XLogP of -1.30, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).