4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid

C16H29N5O7S — CID 19999920

IUPAC4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C16H29N5O7S/c1-7(13(24)20-10(16(27)28)6-11(18)23)19-15(26)12(8(2)22)21-14(25)9(17)4-5-29-3/h7-10,12,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyDQOJHXLWUBJGDB-UHFFFAOYSA-N
MW435.50 g/mol
LogP-3.12
Rot. Bonds13

About 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 19999920) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID19999920
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C16H29N5O7S/c1-7(13(24)20-10(16(27)28)6-11(18)23)19-15(26)12(8(2)22)21-14(25)9(17)4-5-29-3/h7-10,12,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyDQOJHXLWUBJGDB-UHFFFAOYSA-N
XLogP-3.12
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 5-3.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22657187
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-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658790
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 10199669
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]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658711
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22652399
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18311895
2-[[4-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18310284
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658850
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 10191362
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22658531

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 19999920) is 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid is CSCCC(N)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O)C(C)O.
What is the InChIKey of 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is DQOJHXLWUBJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c1-7(13(24)20-10(16(27)28)6-11(18)23)19-15(26)12(8(2)22)21-14(25)9(17)4-5-29-3/h7-10,12,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28).
What are the key properties of 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 435.50 g/mol, XLogP of -3.12, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 19999920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).