4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C13H23N5O7S — CID 18238612

IUPAC4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H23N5O7S/c1-5(14)10(21)17-7(3-19)11(22)18-8(4-26)12(23)16-6(13(24)25)2-9(15)20/h5-8,19,26H,2-4,14H2,1H3,(H2,15,20)(H,16,23)(H,17,21)(H,18,22)(H,24,25)
InChIKeyXDGSVPOUSDXVDE-UHFFFAOYSA-N
MW393.42 g/mol
LogP-4.33
Rot. Bonds11

About 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18238612) has the molecular formula C13H23N5O7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID18238612
Molecular FormulaC13H23N5O7S
Molecular Weight393.42 g/mol
Exact Mass393.13
IUPAC Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H23N5O7S/c1-5(14)10(21)17-7(3-19)11(22)18-8(4-26)12(23)16-6(13(24)25)2-9(15)20/h5-8,19,26H,2-4,14H2,1H3,(H2,15,20)(H,16,23)(H,17,21)(H,18,22)(H,24,25)
InChIKeyXDGSVPOUSDXVDE-UHFFFAOYSA-N
XLogP-4.33
TPSA213.94 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 5-4.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18218507
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18233689
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 145453661
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
5-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18233680
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18300379
(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 50899482
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18236606
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18238791

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 18238612) is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is XDGSVPOUSDXVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O7S/c1-5(14)10(21)17-7(3-19)11(22)18-8(4-26)12(23)16-6(13(24)25)2-9(15)20/h5-8,19,26H,2-4,14H2,1H3,(H2,15,20)(H,16,23)(H,17,21)(H,18,22)(H,24,25).
What are the key properties of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 393.42 g/mol, XLogP of -4.33, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18238612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).