2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid

C7H12N2O5S — CID 144508939

IUPAC2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
SMILESCOC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C7H12N2O5S/c1-14-7(13)9-4(3-15)6(12)8-2-5(10)11/h4,15H,2-3H2,1H3,(H,8,12)(H,9,13)(H,10,11)
InChIKeyFLMNKIKCBSXYLQ-UHFFFAOYSA-N
MW236.25 g/mol
LogP-1.16
Rot. Bonds5

About 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 144508939) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID144508939
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
SMILESCOC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C7H12N2O5S/c1-14-7(13)9-4(3-15)6(12)8-2-5(10)11/h4,15H,2-3H2,1H3,(H,8,12)(H,9,13)(H,10,11)
InChIKeyFLMNKIKCBSXYLQ-UHFFFAOYSA-N
XLogP-1.16
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid
CID 59990912
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
[4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium
CID 23278192
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18233461
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18294294
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18484839
2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87279999
2-[[(2R)-2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87280001
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18256150
2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 153047675
(2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid
CID 158370316

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid (CID 144508939) is 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid is COC(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is FLMNKIKCBSXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-14-7(13)9-4(3-15)6(12)8-2-5(10)11/h4,15H,2-3H2,1H3,(H,8,12)(H,9,13)(H,10,11).
What are the key properties of 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 236.25 g/mol, XLogP of -1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 144508939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).