2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

C11H20N4O6S — CID 18220800

IUPAC2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C11H20N4O6S/c12-5(1-2-8(13)17)9(18)14-6(3-16)10(19)15-7(4-22)11(20)21/h5-7,16,22H,1-4,12H2,(H2,13,17)(H,14,18)(H,15,19)(H,20,21)
InChIKeyMFHVAWMMKZBSRQ-UHFFFAOYSA-N
MW336.37 g/mol
LogP-3.44
Rot. Bonds10

About 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18220800) has the molecular formula C11H20N4O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18220800
Molecular FormulaC11H20N4O6S
Molecular Weight336.37 g/mol
Exact Mass336.11
IUPAC Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C11H20N4O6S/c12-5(1-2-8(13)17)9(18)14-6(3-16)10(19)15-7(4-22)11(20)21/h5-7,16,22H,1-4,12H2,(H2,13,17)(H,14,18)(H,15,19)(H,20,21)
InChIKeyMFHVAWMMKZBSRQ-UHFFFAOYSA-N
XLogP-3.44
TPSA184.84 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.37
LogP ≤ 5-3.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18483069
4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478060
(4S)-4-amino-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455489
5-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 23088280
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482846
2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18220633
2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 22701492
5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18304204
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18220801
(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 50899482
(4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 145455348
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263774

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 18220800) is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is MFHVAWMMKZBSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O6S/c12-5(1-2-8(13)17)9(18)14-6(3-16)10(19)15-7(4-22)11(20)21/h5-7,16,22H,1-4,12H2,(H2,13,17)(H,14,18)(H,15,19)(H,20,21).
What are the key properties of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 336.37 g/mol, XLogP of -3.44, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18220800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).