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

C20H35N5O8S — CID 18481624

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

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

2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18481624) has the molecular formula C20H35N5O8S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
PubChem CID18481624
Molecular FormulaC20H35N5O8S
Molecular Weight505.59 g/mol
Exact Mass505.22
IUPAC Name2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C20H35N5O8S/c1-4-10(2)16(20(32)33)25-19(31)13(9-15(27)28)24-18(30)12(7-8-34-3)23-17(29)11(21)5-6-14(22)26/h10-13,16H,4-9,21H2,1-3H3,(H2,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)(H,32,33)
InChIKeyWZPRUHDXUTYUQE-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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18311688
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18264689
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19998368
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18259342
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263841
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18482823
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18484423
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18478354
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18312726
5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479021
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18502051

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (CID 18481624) is 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is WZPRUHDXUTYUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8S/c1-4-10(2)16(20(32)33)25-19(31)13(9-15(27)28)24-18(30)12(7-8-34-3)23-17(29)11(21)5-6-14(22)26/h10-13,16H,4-9,21H2,1-3H3,(H2,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)(H,32,33).
What are the key properties of 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-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-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18481624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).