5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

C18H33N5O7S — CID 18744943

IUPAC5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-9(2)14(23-15(26)10(19)8-24)17(28)21-11(6-7-31-3)16(27)22-12(18(29)30)4-5-13(20)25/h9-12,14,24H,4-8,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyZMHYPMJIPUGKFZ-UHFFFAOYSA-N
MW463.56 g/mol
LogP-2.48
Rot. Bonds15

About 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18744943) has the molecular formula C18H33N5O7S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID18744943
Molecular FormulaC18H33N5O7S
Molecular Weight463.56 g/mol
Exact Mass463.21
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-9(2)14(23-15(26)10(19)8-24)17(28)21-11(6-7-31-3)16(27)22-12(18(29)30)4-5-13(20)25/h9-12,14,24H,4-8,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyZMHYPMJIPUGKFZ-UHFFFAOYSA-N
XLogP-2.48
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 5-2.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 175735527
5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18742028
3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249290
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 19999904
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18302063
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18262199
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479154
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18744939
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742297
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 145457930
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18743486

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 18744943) is 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZMHYPMJIPUGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S/c1-9(2)14(23-15(26)10(19)8-24)17(28)21-11(6-7-31-3)16(27)22-12(18(29)30)4-5-13(20)25/h9-12,14,24H,4-8,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 463.56 g/mol, XLogP of -2.48, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18744943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).