2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C16H30N4O5S — CID 18236306

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NCC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C16H30N4O5S/c1-5-9(2)13(20-14(22)10(3)17)15(23)18-8-12(21)19-11(16(24)25)6-7-26-4/h9-11,13H,5-8,17H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
InChIKeySAXDAOCLDZLOOG-UHFFFAOYSA-N
MW390.51 g/mol
LogP-0.70
Rot. Bonds12

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18236306) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18236306
Molecular FormulaC16H30N4O5S
Molecular Weight390.51 g/mol
Exact Mass390.19
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NCC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C16H30N4O5S/c1-5-9(2)13(20-14(22)10(3)17)15(23)18-8-12(21)19-11(16(24)25)6-7-26-4/h9-11,13H,5-8,17H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
InChIKeySAXDAOCLDZLOOG-UHFFFAOYSA-N
XLogP-0.70
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18240275
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18297948
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 42633396
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530565
(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 56598803
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18500755
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19997263
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19997281
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 22705469
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 19940609
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18237484
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18236398

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 18236306) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NCC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SAXDAOCLDZLOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5S/c1-5-9(2)13(20-14(22)10(3)17)15(23)18-8-12(21)19-11(16(24)25)6-7-26-4/h9-11,13H,5-8,17H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 390.51 g/mol, XLogP of -0.70, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18236306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).