2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C18H30N6O7S — CID 18750195

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H30N6O7S/c1-9(26)14(19)17(29)22-11(3-4-32-2)15(27)24-13(7-25)16(28)23-12(18(30)31)5-10-6-20-8-21-10/h6,8-9,11-14,25-26H,3-5,7,19H2,1-2H3,(H,20,21)(H,22,29)(H,23,28)(H,24,27)(H,30,31)
InChIKeyHXUOINYIPGHGAS-UHFFFAOYSA-N
MW474.54 g/mol
LogP-3.06
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18750195) has the molecular formula C18H30N6O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18750195
Molecular FormulaC18H30N6O7S
Molecular Weight474.54 g/mol
Exact Mass474.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H30N6O7S/c1-9(26)14(19)17(29)22-11(3-4-32-2)15(27)24-13(7-25)16(28)23-12(18(30)31)5-10-6-20-8-21-10/h6,8-9,11-14,25-26H,3-5,7,19H2,1-2H3,(H,20,21)(H,22,29)(H,23,28)(H,24,27)(H,30,31)
InChIKeyHXUOINYIPGHGAS-UHFFFAOYSA-N
XLogP-3.06
TPSA219.76 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 5-3.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18746941
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238777
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746601
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748624
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941827
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19941960
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 18750058
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 145455923
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18747201
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 25121423
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18236007
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18751352

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18750195) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is HXUOINYIPGHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O7S/c1-9(26)14(19)17(29)22-11(3-4-32-2)15(27)24-13(7-25)16(28)23-12(18(30)31)5-10-6-20-8-21-10/h6,8-9,11-14,25-26H,3-5,7,19H2,1-2H3,(H,20,21)(H,22,29)(H,23,28)(H,24,27)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 474.54 g/mol, XLogP of -3.06, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18750195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).