4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid

C17H29N5O8S — CID 18233906

IUPAC4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H29N5O8S/c1-8(18)14(26)22-11(7-13(24)25)16(28)20-9(3-4-12(19)23)15(27)21-10(17(29)30)5-6-31-2/h8-11H,3-7,18H2,1-2H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyZMDSKOFWUHUYKV-UHFFFAOYSA-N
MW463.51 g/mol
LogP-2.63
Rot. Bonds15

About 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid

4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid (PubChem CID 18233906) has the molecular formula C17H29N5O8S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
PubChem CID18233906
Molecular FormulaC17H29N5O8S
Molecular Weight463.51 g/mol
Exact Mass463.17
IUPAC Name4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H29N5O8S/c1-8(18)14(26)22-11(7-13(24)25)16(28)20-9(3-4-12(19)23)15(27)21-10(17(29)30)5-6-31-2/h8-11H,3-7,18H2,1-2H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyZMDSKOFWUHUYKV-UHFFFAOYSA-N
XLogP-2.63
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 5-2.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18235033
3-(2-aminopropanoylamino)-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18218317
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18232828
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid
CID 18746425
5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 22656931
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18311564
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18234419

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid (CID 18233906) is 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid?
The InChIKey is ZMDSKOFWUHUYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8S/c1-8(18)14(26)22-11(7-13(24)25)16(28)20-9(3-4-12(19)23)15(27)21-10(17(29)30)5-6-31-2/h8-11H,3-7,18H2,1-2H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).
What are the key properties of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid?
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid has a molecular weight of 463.51 g/mol, XLogP of -2.63, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18233906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).