4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C17H29N5O8S — CID 18312744

IUPAC4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H29N5O8S/c1-31-7-6-9(18)15(28)21-11(2-4-12(19)23)17(30)22-10(3-5-13(24)25)16(29)20-8-14(26)27/h9-11H,2-8,18H2,1H3,(H2,19,23)(H,20,29)(H,21,28)(H,22,30)(H,24,25)(H,26,27)
InChIKeyFDNLAORXRPOBFZ-UHFFFAOYSA-N
MW463.51 g/mol
LogP-2.63
Rot. Bonds16

About 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18312744) has the molecular formula C17H29N5O8S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID18312744
Molecular FormulaC17H29N5O8S
Molecular Weight463.51 g/mol
Exact Mass463.17
IUPAC Name4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H29N5O8S/c1-31-7-6-9(18)15(28)21-11(2-4-12(19)23)17(30)22-10(3-5-13(24)25)16(29)20-8-14(26)27/h9-11H,2-8,18H2,1H3,(H2,19,23)(H,20,29)(H,21,28)(H,22,30)(H,24,25)(H,26,27)
InChIKeyFDNLAORXRPOBFZ-UHFFFAOYSA-N
XLogP-2.63
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 5-2.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
5-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479009
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 145456908
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18311564
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18312624
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18312752
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264968
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18312368
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18750014
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19998465

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18312744) is 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is FDNLAORXRPOBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8S/c1-31-7-6-9(18)15(28)21-11(2-4-12(19)23)17(30)22-10(3-5-13(24)25)16(29)20-8-14(26)27/h9-11H,2-8,18H2,1H3,(H2,19,23)(H,20,29)(H,21,28)(H,22,30)(H,24,25)(H,26,27).
What are the key properties of 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 463.51 g/mol, XLogP of -2.63, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18312744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).