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

C18H33N5O7S — CID 22658850

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-8(2)13(16(27)21-11(18(29)30)5-6-31-4)22-17(28)14(9(3)24)23-15(26)10(19)7-12(20)25/h8-11,13-14,24H,5-7,19H2,1-4H3,(H2,20,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30)
InChIKeyPCBGHDMFVQIDJV-UHFFFAOYSA-N
MW463.56 g/mol
LogP-2.48
Rot. Bonds14

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22658850) has the molecular formula C18H33N5O7S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22658850
Molecular FormulaC18H33N5O7S
Molecular Weight463.56 g/mol
Exact Mass463.21
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-8(2)13(16(27)21-11(18(29)30)5-6-31-4)22-17(28)14(9(3)24)23-15(26)10(19)7-12(20)25/h8-11,13-14,24H,5-7,19H2,1-4H3,(H2,20,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30)
InChIKeyPCBGHDMFVQIDJV-UHFFFAOYSA-N
XLogP-2.48
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 5-2.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]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
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658711
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22658531
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22657187
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 22659916
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658691
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-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941984
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 19999977
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22655862
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22658850) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PCBGHDMFVQIDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S/c1-8(2)13(16(27)21-11(18(29)30)5-6-31-4)22-17(28)14(9(3)24)23-15(26)10(19)7-12(20)25/h8-11,13-14,24H,5-7,19H2,1-4H3,(H2,20,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 463.56 g/mol, XLogP of -2.48, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).