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

C21H39N5O6S — CID 19997172

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H39N5O6S/c1-6-12(4)17(26-18(28)13(22)7-8-33-5)20(30)24-14(10-16(23)27)19(29)25-15(21(31)32)9-11(2)3/h11-15,17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeySBXABNFBOIYZPY-UHFFFAOYSA-N
MW489.64 g/mol
LogP-0.43
Rot. Bonds16

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

2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 19997172) has the molecular formula C21H39N5O6S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID19997172
Molecular FormulaC21H39N5O6S
Molecular Weight489.64 g/mol
Exact Mass489.26
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H39N5O6S/c1-6-12(4)17(26-18(28)13(22)7-8-33-5)20(30)24-14(10-16(23)27)19(29)25-15(21(31)32)9-11(2)3/h11-15,17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeySBXABNFBOIYZPY-UHFFFAOYSA-N
XLogP-0.43
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18311223
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19997232
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18312029
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19997707
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11399858
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19998368
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299328
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266227
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18258125
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22655862
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145456965
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18311220

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 19997172) is 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SBXABNFBOIYZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6S/c1-6-12(4)17(26-18(28)13(22)7-8-33-5)20(30)24-14(10-16(23)27)19(29)25-15(21(31)32)9-11(2)3/h11-15,17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 489.64 g/mol, XLogP of -0.43, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19997172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).