2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C22H32N4O8S — CID 19999023

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H32N4O8S/c1-35-10-9-14(23)19(30)25-16(11-13-5-3-2-4-6-13)20(31)26-17(12-27)21(32)24-15(22(33)34)7-8-18(28)29/h2-6,14-17,27H,7-12,23H2,1H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyWLWHZSYJUAXLND-UHFFFAOYSA-N
MW512.59 g/mol
LogP-1.29
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 19999023) has the molecular formula C22H32N4O8S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID19999023
Molecular FormulaC22H32N4O8S
Molecular Weight512.59 g/mol
Exact Mass512.19
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H32N4O8S/c1-35-10-9-14(23)19(30)25-16(11-13-5-3-2-4-6-13)20(31)26-17(12-27)21(32)24-15(22(33)34)7-8-18(28)29/h2-6,14-17,27H,7-12,23H2,1H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyWLWHZSYJUAXLND-UHFFFAOYSA-N
XLogP-1.29
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 5-1.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(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
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19998794
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 19998823
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18311705
5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18222932
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18222970
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479034
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19998844
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18256753
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19997795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 19999023) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is CSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is WLWHZSYJUAXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8S/c1-35-10-9-14(23)19(30)25-16(11-13-5-3-2-4-6-13)20(31)26-17(12-27)21(32)24-15(22(33)34)7-8-18(28)29/h2-6,14-17,27H,7-12,23H2,1H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 512.59 g/mol, XLogP of -1.29, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19999023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).