(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid

C9H18N2O6S — CID 55172494

IUPAC(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
SMILESCOCCCS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-17-5-2-6-18(15,16)11-7(9(13)14)3-4-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14)/t7-/m0/s1
InChIKeyGQPYWYPGRXAGAN-ZETCQYMHSA-N
MW282.32 g/mol
LogP-1.34
Rot. Bonds10

About (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid (PubChem CID 55172494) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
PubChem CID55172494
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
SMILESCOCCCS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-17-5-2-6-18(15,16)11-7(9(13)14)3-4-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14)/t7-/m0/s1
InChIKeyGQPYWYPGRXAGAN-ZETCQYMHSA-N
XLogP-1.34
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
CID 104936567
5-amino-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-5-oxopentanoic acid
CID 61456673
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127
(2R)-5-amino-2-(cyanomethylsulfonylamino)-5-oxopentanoic acid
CID 107830160
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
(2R)-5-amino-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107830441
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
4-methoxybutanamide
CID 22414177
(2R)-5-amino-2-[(2-amino-3-methoxypropanoyl)amino]-5-oxopentanoic acid
CID 107830338
(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 107039392

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid (CID 55172494) is (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid is COCCCS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid?
The InChIKey is GQPYWYPGRXAGAN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-17-5-2-6-18(15,16)11-7(9(13)14)3-4-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 55172494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).