2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C16H30N4O6S — CID 18748284

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C16H30N4O6S/c1-8(2)13(15(24)19-10(16(25)26)5-6-27-4)20-11(22)7-18-14(23)12(17)9(3)21/h8-10,12-13,21H,5-7,17H2,1-4H3,(H,18,23)(H,19,24)(H,20,22)(H,25,26)
InChIKeyQSVMMMPZDWEKPY-UHFFFAOYSA-N
MW406.51 g/mol
LogP-1.73
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18748284) has the molecular formula C16H30N4O6S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18748284
Molecular FormulaC16H30N4O6S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C16H30N4O6S/c1-8(2)13(15(24)19-10(16(25)26)5-6-27-4)20-11(22)7-18-14(23)12(17)9(3)21/h8-10,12-13,21H,5-7,17H2,1-4H3,(H,18,23)(H,19,24)(H,20,22)(H,25,26)
InChIKeyQSVMMMPZDWEKPY-UHFFFAOYSA-N
XLogP-1.73
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18747984
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941984
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 19940609
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18305463
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18240275
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18750031
(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19941898
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 11852415
(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56967921

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18748284) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QSVMMMPZDWEKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S/c1-8(2)13(15(24)19-10(16(25)26)5-6-27-4)20-11(22)7-18-14(23)12(17)9(3)21/h8-10,12-13,21H,5-7,17H2,1-4H3,(H,18,23)(H,19,24)(H,20,22)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 406.51 g/mol, XLogP of -1.73, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18748284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).