2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C22H34N4O6S — CID 19954921

IUPAC2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CCSC)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H34N4O6S/c1-4-13(2)19(22(31)32)26-18(28)12-24-21(30)17(9-10-33-3)25-20(29)16(23)11-14-5-7-15(27)8-6-14/h5-8,13,16-17,19,27H,4,9-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeyNAJFDOMSIYTMBZ-UHFFFAOYSA-N
MW482.60 g/mol
LogP0.23
Rot. Bonds14

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 19954921) has the molecular formula C22H34N4O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID19954921
Molecular FormulaC22H34N4O6S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CCSC)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H34N4O6S/c1-4-13(2)19(22(31)32)26-18(28)12-24-21(30)17(9-10-33-3)25-20(29)16(23)11-14-5-7-15(27)8-6-14/h5-8,13,16-17,19,27H,4,9-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeyNAJFDOMSIYTMBZ-UHFFFAOYSA-N
XLogP0.23
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19951354
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 19954901
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18313405
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18742051
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 175716878
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18299289
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 19954923
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 19954802
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22701813
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18484103
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19954954
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18481924

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 19954921) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(CCSC)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is NAJFDOMSIYTMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6S/c1-4-13(2)19(22(31)32)26-18(28)12-24-21(30)17(9-10-33-3)25-20(29)16(23)11-14-5-7-15(27)8-6-14/h5-8,13,16-17,19,27H,4,9-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 482.60 g/mol, XLogP of 0.23, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19954921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).