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

C19H28N4O7S — CID 19953043

IUPAC2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H28N4O7S/c1-31-7-6-14(18(28)23-15(10-24)19(29)30)22-16(26)9-21-17(27)13(20)8-11-2-4-12(25)5-3-11/h2-5,13-15,24-25H,6-10,20H2,1H3,(H,21,27)(H,22,26)(H,23,28)(H,29,30)
InChIKeyUIPAABXEXHGITD-UHFFFAOYSA-N
MW456.52 g/mol
LogP-1.82
Rot. Bonds13

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19953043) has the molecular formula C19H28N4O7S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID19953043
Molecular FormulaC19H28N4O7S
Molecular Weight456.52 g/mol
Exact Mass456.17
IUPAC Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H28N4O7S/c1-31-7-6-14(18(28)23-15(10-24)19(29)30)22-16(26)9-21-17(27)13(20)8-11-2-4-12(25)5-3-11/h2-5,13-15,24-25H,6-10,20H2,1H3,(H,21,27)(H,22,26)(H,23,28)(H,29,30)
InChIKeyUIPAABXEXHGITD-UHFFFAOYSA-N
XLogP-1.82
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 5-1.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 10280588
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 19953038
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 19953030
(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 70619700
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 19953039
3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249555
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 11409148
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18222827
2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 19955007
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 19954923
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 25122988
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 10145623

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (CID 19953043) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is CSCCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is UIPAABXEXHGITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7S/c1-31-7-6-14(18(28)23-15(10-24)19(29)30)22-16(26)9-21-17(27)13(20)8-11-2-4-12(25)5-3-11/h2-5,13-15,24-25H,6-10,20H2,1H3,(H,21,27)(H,22,26)(H,23,28)(H,29,30).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 456.52 g/mol, XLogP of -1.82, 13 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-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19953043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).