5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C17H31N5O8S — CID 19999844

IUPAC5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8S/c1-8(24)13(16(28)20-10(17(29)30)3-4-12(19)25)22-15(27)11(7-23)21-14(26)9(18)5-6-31-2/h8-11,13,23-24H,3-7,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30)
InChIKeyKAQXPELSRDCCKA-UHFFFAOYSA-N
MW465.53 g/mol
LogP-3.76
Rot. Bonds15

About 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 19999844) has the molecular formula C17H31N5O8S and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
PubChem CID19999844
Molecular FormulaC17H31N5O8S
Molecular Weight465.53 g/mol
Exact Mass465.19
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8S/c1-8(24)13(16(28)20-10(17(29)30)3-4-12(19)25)22-15(27)11(7-23)21-14(26)9(18)5-6-31-2/h8-11,13,23-24H,3-7,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30)
InChIKeyKAQXPELSRDCCKA-UHFFFAOYSA-N
XLogP-3.76
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 5-3.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 10199669
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19999654
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 19999904
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18312563
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19999704
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699221
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 71422466
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18483089
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18312952
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11585954
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18481875

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 19999844) is 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KAQXPELSRDCCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8S/c1-8(24)13(16(28)20-10(17(29)30)3-4-12(19)25)22-15(27)11(7-23)21-14(26)9(18)5-6-31-2/h8-11,13,23-24H,3-7,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 465.53 g/mol, XLogP of -3.76, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19999844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).