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

C12H20N4O7S2 — CID 18256150

IUPAC3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESNC(CS)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O7S2/c13-5(3-24)10(21)16-7(4-25)12(23)15-6(1-8(17)18)11(22)14-2-9(19)20/h5-7,24-25H,1-4,13H2,(H,14,22)(H,15,23)(H,16,21)(H,17,18)(H,19,20)
InChIKeyHDEBUODWUDRHCR-UHFFFAOYSA-N
MW396.45 g/mol
LogP-3.18
Rot. Bonds11

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

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18256150) has the molecular formula C12H20N4O7S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID18256150
Molecular FormulaC12H20N4O7S2
Molecular Weight396.45 g/mol
Exact Mass396.08
IUPAC Name3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESNC(CS)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O7S2/c13-5(3-24)10(21)16-7(4-25)12(23)15-6(1-8(17)18)11(22)14-2-9(19)20/h5-7,24-25H,1-4,13H2,(H,14,22)(H,15,23)(H,16,21)(H,17,18)(H,19,20)
InChIKeyHDEBUODWUDRHCR-UHFFFAOYSA-N
XLogP-3.18
TPSA187.92 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 5-3.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18258541
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22703730
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18219807
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690
4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698663
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18254533
(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid
CID 59990912
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18248164
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18233461
4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653322
3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18250981
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18262114

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18256150) is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is NC(CS)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is HDEBUODWUDRHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O7S2/c13-5(3-24)10(21)16-7(4-25)12(23)15-6(1-8(17)18)11(22)14-2-9(19)20/h5-7,24-25H,1-4,13H2,(H,14,22)(H,15,23)(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 396.45 g/mol, XLogP of -3.18, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18256150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).