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

C17H31N5O6S — CID 18489508

IUPAC2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)CN)C(=O)O
InChIInChI=1S/C17H31N5O6S/c1-4-9(2)14(17(27)28)22-16(26)11(7-12(19)23)21-15(25)10(5-6-29-3)20-13(24)8-18/h9-11,14H,4-8,18H2,1-3H3,(H2,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28)
InChIKeyXODGFSZFEGYGAC-UHFFFAOYSA-N
MW433.53 g/mol
LogP-1.84
Rot. Bonds14

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

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18489508) has the molecular formula C17H31N5O6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID18489508
Molecular FormulaC17H31N5O6S
Molecular Weight433.53 g/mol
Exact Mass433.20
IUPAC Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)CN)C(=O)O
InChIInChI=1S/C17H31N5O6S/c1-4-9(2)14(17(27)28)22-16(26)11(7-12(19)23)21-15(25)10(5-6-29-3)20-13(24)8-18/h9-11,14H,4-8,18H2,1-3H3,(H2,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28)
InChIKeyXODGFSZFEGYGAC-UHFFFAOYSA-N
XLogP-1.84
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18489641
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-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18489548
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18485646
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18489788
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18485786
2-[[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22634798
2-[[4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18487178
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18491085
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18486803
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 145455674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18489508) is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XODGFSZFEGYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S/c1-4-9(2)14(17(27)28)22-16(26)11(7-12(19)23)21-15(25)10(5-6-29-3)20-13(24)8-18/h9-11,14H,4-8,18H2,1-3H3,(H2,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28).
What are the key properties of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 433.53 g/mol, XLogP of -1.84, 14 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-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18489508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).