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

C18H34N4O7S — CID 19941984

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)O)C(C)C)C(C)O)C(=O)O
InChIInChI=1S/C18H34N4O7S/c1-8(2)13(21-15(25)12(19)9(3)23)16(26)22-14(10(4)24)17(27)20-11(18(28)29)6-7-30-5/h8-14,23-24H,6-7,19H2,1-5H3,(H,20,27)(H,21,25)(H,22,26)(H,28,29)
InChIKeyZFNHGGITEKEZEQ-UHFFFAOYSA-N
MW450.56 g/mol
LogP-1.98
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19941984) has the molecular formula C18H34N4O7S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID19941984
Molecular FormulaC18H34N4O7S
Molecular Weight450.56 g/mol
Exact Mass450.21
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)O)C(C)C)C(C)O)C(=O)O
InChIInChI=1S/C18H34N4O7S/c1-8(2)13(21-15(25)12(19)9(3)23)16(26)22-14(10(4)24)17(27)20-11(18(28)29)6-7-30-5/h8-14,23-24H,6-7,19H2,1-5H3,(H,20,27)(H,21,25)(H,22,26)(H,28,29)
InChIKeyZFNHGGITEKEZEQ-UHFFFAOYSA-N
XLogP-1.98
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 5-1.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19940649
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19941898
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 19941902
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19940702
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658850
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748284
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221970
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 19940609
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19941893
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18745355
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22702071
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18746365

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19941984) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)O)C(C)C)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZFNHGGITEKEZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O7S/c1-8(2)13(21-15(25)12(19)9(3)23)16(26)22-14(10(4)24)17(27)20-11(18(28)29)6-7-30-5/h8-14,23-24H,6-7,19H2,1-5H3,(H,20,27)(H,21,25)(H,22,26)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 450.56 g/mol, XLogP of -1.98, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19941984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).