2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid

C7H11NO6S — CID 87237898

IUPAC2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
SMILESO=C(O)C(CS)NCC(C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO6S/c9-5(10)3(6(11)12)1-8-4(2-15)7(13)14/h3-4,8,15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBGDOPDRFOCVMLS-UHFFFAOYSA-N
MW237.23 g/mol
LogP-1.26
Rot. Bonds7

About 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid

2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid (PubChem CID 87237898) has the molecular formula C7H11NO6S and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
PubChem CID87237898
Molecular FormulaC7H11NO6S
Molecular Weight237.23 g/mol
Exact Mass237.03
IUPAC Name2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
SMILESO=C(O)C(CS)NCC(C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO6S/c9-5(10)3(6(11)12)1-8-4(2-15)7(13)14/h3-4,8,15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBGDOPDRFOCVMLS-UHFFFAOYSA-N
XLogP-1.26
TPSA123.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
2-(2-aminopropylamino)-3-sulfanylpropanoic acid
CID 23341045
(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
CID 87666603
(2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid
CID 161255166
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
(2R)-2-(2-hydroxysulfanylethylamino)-3-sulfanylpropanoic acid
CID 90146033
2-(2-boronoethylamino)-3-sulfanylpropanoic acid
CID 22726445
3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
CID 155167279
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]oxyamino]-3-sulfanylpropanoic acid
CID 166514845
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid
CID 87618119

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid?
The IUPAC name of 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid (CID 87237898) is 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid?
The canonical SMILES for 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid is O=C(O)C(CS)NCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid?
The InChIKey is BGDOPDRFOCVMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6S/c9-5(10)3(6(11)12)1-8-4(2-15)7(13)14/h3-4,8,15H,1-2H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid?
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid has a molecular weight of 237.23 g/mol, XLogP of -1.26, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid is sourced from PubChem (CID 87237898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).