4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C17H30N4O7S — CID 18312624

IUPAC4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7S/c1-9(2)14(17(28)19-8-13(24)25)21-16(27)11(4-5-12(22)23)20-15(26)10(18)6-7-29-3/h9-11,14H,4-8,18H2,1-3H3,(H,19,28)(H,20,26)(H,21,27)(H,22,23)(H,24,25)
InChIKeyKBQASEMYJRMJET-UHFFFAOYSA-N
MW434.52 g/mol
LogP-1.24
Rot. Bonds14

About 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18312624) has the molecular formula C17H30N4O7S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18312624
Molecular FormulaC17H30N4O7S
Molecular Weight434.52 g/mol
Exact Mass434.18
IUPAC Name4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7S/c1-9(2)14(17(28)19-8-13(24)25)21-16(27)11(4-5-12(22)23)20-15(26)10(18)6-7-29-3/h9-11,14H,4-8,18H2,1-3H3,(H,19,28)(H,20,26)(H,21,27)(H,22,23)(H,24,25)
InChIKeyKBQASEMYJRMJET-UHFFFAOYSA-N
XLogP-1.24
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312424
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19998438
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18312744
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697775
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 19999903
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19999105
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19997508
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-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 54588479
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18312354

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18312624) is 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KBQASEMYJRMJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7S/c1-9(2)14(17(28)19-8-13(24)25)21-16(27)11(4-5-12(22)23)20-15(26)10(18)6-7-29-3/h9-11,14H,4-8,18H2,1-3H3,(H,19,28)(H,20,26)(H,21,27)(H,22,23)(H,24,25).
What are the key properties of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 434.52 g/mol, XLogP of -1.24, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18312624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).