2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C18H33N5O7S2 — CID 22658711

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
InChIInChI=1S/C18H33N5O7S2/c1-9(24)14(23-15(26)10(19)8-13(20)25)17(28)21-11(4-6-31-2)16(27)22-12(18(29)30)5-7-32-3/h9-12,14,24H,4-8,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyOQSSDRZOJZNJRW-UHFFFAOYSA-N
MW495.62 g/mol
LogP-2.38
Rot. Bonds16

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22658711) has the molecular formula C18H33N5O7S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22658711
Molecular FormulaC18H33N5O7S2
Molecular Weight495.62 g/mol
Exact Mass495.18
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
InChIInChI=1S/C18H33N5O7S2/c1-9(24)14(23-15(26)10(19)8-13(20)25)17(28)21-11(4-6-31-2)16(27)22-12(18(29)30)5-7-32-3/h9-12,14,24H,4-8,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyOQSSDRZOJZNJRW-UHFFFAOYSA-N
XLogP-2.38
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 5-2.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658790
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22657187
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22658531
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658850
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658691
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 22653931
3-amino-4-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18248033
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18253132
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 22652333
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 22657061
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253201

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22658711) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OQSSDRZOJZNJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S2/c1-9(24)14(23-15(26)10(19)8-13(20)25)17(28)21-11(4-6-31-2)16(27)22-12(18(29)30)5-7-32-3/h9-12,14,24H,4-8,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 495.62 g/mol, XLogP of -2.38, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22658711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).