2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

C21H38N4O7S — CID 18502051

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C21H38N4O7S/c1-6-11(3)16(22)20(30)24-14(10-15(26)27)19(29)23-13(8-9-33-5)18(28)25-17(21(31)32)12(4)7-2/h11-14,16-17H,6-10,22H2,1-5H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)
InChIKeyAPJWFFDDLALCHM-UHFFFAOYSA-N
MW490.62 g/mol
LogP0.17
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18502051) has the molecular formula C21H38N4O7S and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID18502051
Molecular FormulaC21H38N4O7S
Molecular Weight490.62 g/mol
Exact Mass490.25
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C21H38N4O7S/c1-6-11(3)16(22)20(30)24-14(10-15(26)27)19(29)23-13(8-9-33-5)18(28)25-17(21(31)32)12(4)7-2/h11-14,16-17H,6-10,22H2,1-5H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)
InChIKeyAPJWFFDDLALCHM-UHFFFAOYSA-N
XLogP0.17
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18502061
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18311688
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458997
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458151
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18750136
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18259342
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18234817
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18298052
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18481624
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18264689
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18296394

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (CID 18502051) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is APJWFFDDLALCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O7S/c1-6-11(3)16(22)20(30)24-14(10-15(26)27)19(29)23-13(8-9-33-5)18(28)25-17(21(31)32)12(4)7-2/h11-14,16-17H,6-10,22H2,1-5H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 490.62 g/mol, XLogP of 0.17, 16 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-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18502051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).