2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid

C10H17NO5S — CID 54499347

IUPAC2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid
SMILESCOC(=O)[C@H](C)N(CC(=O)O)C(=O)[C@H](C)CS
InChIInChI=1S/C10H17NO5S/c1-6(5-17)9(14)11(4-8(12)13)7(2)10(15)16-3/h6-7,17H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyYBIMGNQXORDOTN-RQJHMYQMSA-N
MW263.31 g/mol
LogP0.03
Rot. Bonds6

About 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid

2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 54499347) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID54499347
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid
SMILESCOC(=O)[C@H](C)N(CC(=O)O)C(=O)[C@H](C)CS
InChIInChI=1S/C10H17NO5S/c1-6(5-17)9(14)11(4-8(12)13)7(2)10(15)16-3/h6-7,17H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyYBIMGNQXORDOTN-RQJHMYQMSA-N
XLogP0.03
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 57061099
2-[(3-methoxy-2-methylpropanoyl)-propan-2-ylamino]acetic acid
CID 119198254
2-[butan-2-yl(2-methoxypropanoyl)amino]acetic acid
CID 115749928
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid
CID 18609315
2-[[2-methyl-3-(methylamino)propanoyl]-propan-2-ylamino]acetic acid
CID 79201889
2-[(2-methyl-3-methylsulfanylpropanoyl)-propan-2-ylamino]acetic acid
CID 119198355
methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
CID 91978262
2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine
CID 54580807
methyl (2R)-2-(dimethylamino)propanoate
CID 30030726
2-[butan-2-yl-[3-(ethylamino)-2-methylpropanoyl]amino]acetic acid
CID 62838561
2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
CID 88705272
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid (CID 54499347) is 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid is COC(=O)[C@H](C)N(CC(=O)O)C(=O)[C@H](C)CS.
What is the InChIKey of 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is YBIMGNQXORDOTN-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-6(5-17)9(14)11(4-8(12)13)7(2)10(15)16-3/h6-7,17H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid?
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 263.31 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 54499347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).