2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C10H19N2O9PS — CID 134267095

IUPAC2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESO=C(CCNC(=O)[C@H](O)CCOP(=O)(O)O)NC(CS)C(=O)O
InChIInChI=1S/C10H19N2O9PS/c13-7(2-4-21-22(18,19)20)9(15)11-3-1-8(14)12-6(5-23)10(16)17/h6-7,13,23H,1-5H2,(H,11,15)(H,12,14)(H,16,17)(H2,18,19,20)/t6?,7-/m1/s1
InChIKeyGDPWRLBZKJAXIX-COBSHVIPSA-N
MW374.31 g/mol
LogP-2.15
Rot. Bonds11

About 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 134267095) has the molecular formula C10H19N2O9PS and a molecular weight of 374.31 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
PubChem CID134267095
Molecular FormulaC10H19N2O9PS
Molecular Weight374.31 g/mol
Exact Mass374.05
IUPAC Name2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESO=C(CCNC(=O)[C@H](O)CCOP(=O)(O)O)NC(CS)C(=O)O
InChIInChI=1S/C10H19N2O9PS/c13-7(2-4-21-22(18,19)20)9(15)11-3-1-8(14)12-6(5-23)10(16)17/h6-7,13,23H,1-5H2,(H,11,15)(H,12,14)(H,16,17)(H2,18,19,20)/t6?,7-/m1/s1
InChIKeyGDPWRLBZKJAXIX-COBSHVIPSA-N
XLogP-2.15
TPSA182.49 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 5-2.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769839
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479125
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
4-methoxy-2-[[3-oxo-3-(propylamino)propyl]carbamoylamino]butanoic acid
CID 62473070
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
CID 174942602
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 6082085

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 134267095) is 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is O=C(CCNC(=O)[C@H](O)CCOP(=O)(O)O)NC(CS)C(=O)O.
What is the InChIKey of 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is GDPWRLBZKJAXIX-COBSHVIPSA-N. The full InChI is InChI=1S/C10H19N2O9PS/c13-7(2-4-21-22(18,19)20)9(15)11-3-1-8(14)12-6(5-23)10(16)17/h6-7,13,23H,1-5H2,(H,11,15)(H,12,14)(H,16,17)(H2,18,19,20)/t6?,7-/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 374.31 g/mol, XLogP of -2.15, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 134267095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).