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

C16H30N4O5S — CID 18500755

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

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

2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18500755) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18500755
Molecular FormulaC16H30N4O5S
Molecular Weight390.51 g/mol
Exact Mass390.19
IUPAC Name2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NCC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C16H30N4O5S/c1-5-9(2)13(17)15(23)19-10(3)14(22)18-8-12(21)20-11(16(24)25)6-7-26-4/h9-11,13H,5-8,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)
InChIKeyMCGPTSMEIOQIAG-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-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic 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-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18297948
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943
(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
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18500696
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22701813
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22652230
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22702071
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18236306
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221892
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221970
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 19940609

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 18500755) is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NCC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MCGPTSMEIOQIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5S/c1-5-9(2)13(17)15(23)19-10(3)14(22)18-8-12(21)20-11(16(24)25)6-7-26-4/h9-11,13H,5-8,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25).
What are the key properties of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]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-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18500755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).