2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C12H23N3O8S — CID 87415510

IUPAC2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(CO)C(=O)N(C(=O)C(CS)NCC(O)CO)C(CO)C(=O)O
InChIInChI=1S/C12H23N3O8S/c13-7(3-17)10(20)15(9(4-18)12(22)23)11(21)8(5-24)14-1-6(19)2-16/h6-9,14,16-19,24H,1-5,13H2,(H,22,23)
InChIKeyXEWNEWODUVGURO-UHFFFAOYSA-N
MW369.40 g/mol
LogP-4.65
Rot. Bonds11

About 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 87415510) has the molecular formula C12H23N3O8S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID87415510
Molecular FormulaC12H23N3O8S
Molecular Weight369.40 g/mol
Exact Mass369.12
IUPAC Name2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(CO)C(=O)N(C(=O)C(CS)NCC(O)CO)C(CO)C(=O)O
InChIInChI=1S/C12H23N3O8S/c13-7(3-17)10(20)15(9(4-18)12(22)23)11(21)8(5-24)14-1-6(19)2-16/h6-9,14,16-19,24H,1-5,13H2,(H,22,23)
InChIKeyXEWNEWODUVGURO-UHFFFAOYSA-N
XLogP-4.65
TPSA193.65 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.40
LogP ≤ 5-4.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid
CID 142966078
2-(2-aminopropylamino)-3-sulfanylpropanoic acid
CID 23341045
2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
CID 87411816
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248415
(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 10202516
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145454699
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18260774
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18742384
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 50899482
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 87415510) is 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is NC(CO)C(=O)N(C(=O)C(CS)NCC(O)CO)C(CO)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is XEWNEWODUVGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O8S/c13-7(3-17)10(20)15(9(4-18)12(22)23)11(21)8(5-24)14-1-6(19)2-16/h6-9,14,16-19,24H,1-5,13H2,(H,22,23).
What are the key properties of 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 369.40 g/mol, XLogP of -4.65, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 87415510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).