4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C16H29N5O6S2 — CID 18313279

IUPAC4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6S2/c1-28-5-3-9(17)14(24)19-8-13(23)20-10(4-6-29-2)15(25)21-11(16(26)27)7-12(18)22/h9-11H,3-8,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27)
InChIKeyIJHQSUSTDZQNLN-UHFFFAOYSA-N
MW451.57 g/mol
LogP-2.13
Rot. Bonds15

About 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18313279) has the molecular formula C16H29N5O6S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID18313279
Molecular FormulaC16H29N5O6S2
Molecular Weight451.57 g/mol
Exact Mass451.16
IUPAC Name4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6S2/c1-28-5-3-9(17)14(24)19-8-13(23)20-10(4-6-29-2)15(25)21-11(16(26)27)7-12(18)22/h9-11H,3-8,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27)
InChIKeyIJHQSUSTDZQNLN-UHFFFAOYSA-N
XLogP-2.13
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18479612
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18305137
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18311194
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 19953030
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19998465
2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18303257
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18312081
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 19998401
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18243537
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19998860
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 145455150

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 18313279) is 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCCC(N)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is IJHQSUSTDZQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6S2/c1-28-5-3-9(17)14(24)19-8-13(23)20-10(4-6-29-2)15(25)21-11(16(26)27)7-12(18)22/h9-11H,3-8,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27).
What are the key properties of 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 451.57 g/mol, XLogP of -2.13, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18313279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).