2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

C17H32N4O5S — CID 18236394

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H32N4O5S/c1-6-9(2)13(21-14(22)10(3)18)16(24)20-12(7-8-27-5)15(23)19-11(4)17(25)26/h9-13H,6-8,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)
InChIKeySBSSELOTVBCZLN-UHFFFAOYSA-N
MW404.53 g/mol
LogP-0.31
Rot. Bonds12

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 18236394) has the molecular formula C17H32N4O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
PubChem CID18236394
Molecular FormulaC17H32N4O5S
Molecular Weight404.53 g/mol
Exact Mass404.21
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H32N4O5S/c1-6-9(2)13(21-14(22)10(3)18)16(24)20-12(7-8-27-5)15(23)19-11(4)17(25)26/h9-13H,6-8,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)
InChIKeySBSSELOTVBCZLN-UHFFFAOYSA-N
XLogP-0.31
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18748932
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237534
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18236398
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 175985478
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18234817
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18296394
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18237120
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19998518
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18299327
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458997

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 18236394) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The InChIKey is SBSSELOTVBCZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5S/c1-6-9(2)13(21-14(22)10(3)18)16(24)20-12(7-8-27-5)15(23)19-11(4)17(25)26/h9-13H,6-8,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 404.53 g/mol, XLogP of -0.31, 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]-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18236394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).