2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C20H35N5O8S — CID 18478215

IUPAC2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H35N5O8S/c1-10(2)8-14(20(32)33)25-18(30)12(6-7-34-3)23-19(31)13(9-16(27)28)24-17(29)11(21)4-5-15(22)26/h10-14H,4-9,21H2,1-3H3,(H2,22,26)(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)
InChIKeyAAAANKYLZJLGDJ-UHFFFAOYSA-N
MW505.59 g/mol
LogP-1.61
Rot. Bonds17

About 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18478215) has the molecular formula C20H35N5O8S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18478215
Molecular FormulaC20H35N5O8S
Molecular Weight505.59 g/mol
Exact Mass505.22
IUPAC Name2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H35N5O8S/c1-10(2)8-14(20(32)33)25-18(30)12(6-7-34-3)23-19(31)13(9-16(27)28)24-17(29)11(21)4-5-15(22)26/h10-14H,4-9,21H2,1-3H3,(H2,22,26)(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)
InChIKeyAAAANKYLZJLGDJ-UHFFFAOYSA-N
XLogP-1.61
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18477815
4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478177
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480868
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18249149
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18312368
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18480997
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18481757
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22653525
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22656935
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18264690
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 145455151
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18481770

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 18478215) is 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is AAAANKYLZJLGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8S/c1-10(2)8-14(20(32)33)25-18(30)12(6-7-34-3)23-19(31)13(9-16(27)28)24-17(29)11(21)4-5-15(22)26/h10-14H,4-9,21H2,1-3H3,(H2,22,26)(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 505.59 g/mol, XLogP of -1.61, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18478215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).