4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C25H38N4O8S — CID 22704691

IUPAC4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H38N4O8S/c1-14(2)12-17(26)22(33)27-18(8-9-21(31)32)23(34)28-19(10-11-38-3)24(35)29-20(25(36)37)13-15-4-6-16(30)7-5-15/h4-7,14,17-20,30H,8-13,26H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)
InChIKeyQKTPFKIAAHENHN-UHFFFAOYSA-N
MW554.67 g/mol
LogP0.47
Rot. Bonds17

About 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22704691) has the molecular formula C25H38N4O8S and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22704691
Molecular FormulaC25H38N4O8S
Molecular Weight554.67 g/mol
Exact Mass554.24
IUPAC Name4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H38N4O8S/c1-14(2)12-17(26)22(33)27-18(8-9-21(31)32)23(34)28-19(10-11-38-3)24(35)29-20(25(36)37)13-15-4-6-16(30)7-5-15/h4-7,14,17-20,30H,8-13,26H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)
InChIKeyQKTPFKIAAHENHN-UHFFFAOYSA-N
XLogP0.47
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 50.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299795
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22705200
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18253931
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 131698069
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18301786
4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 22702573
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18301641
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697402
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262712
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251668
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18481773

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22704691) is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QKTPFKIAAHENHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O8S/c1-14(2)12-17(26)22(33)27-18(8-9-21(31)32)23(34)28-19(10-11-38-3)24(35)29-20(25(36)37)13-15-4-6-16(30)7-5-15/h4-7,14,17-20,30H,8-13,26H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37).
What are the key properties of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 554.67 g/mol, XLogP of 0.47, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).