2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid

C9H18N2O6S — CID 119349059

IUPAC2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid
SMILESCCOCCS(=O)(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-3-17-4-5-18(15,16)10-6-8(12)11-7(2)9(13)14/h7,10H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPDFFQLAKZQTNJV-UHFFFAOYSA-N
MW282.32 g/mol
LogP-1.47
Rot. Bonds9

About 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid

2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid (PubChem CID 119349059) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid
PubChem CID119349059
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid
SMILESCCOCCS(=O)(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-3-17-4-5-18(15,16)10-6-8(12)11-7(2)9(13)14/h7,10H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPDFFQLAKZQTNJV-UHFFFAOYSA-N
XLogP-1.47
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.47
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

(2S)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]propanoic acid
CID 119238322
2-(2-ethoxyethylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]acetamide
CID 120651471
2-[2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]phenyl]acetic acid
CID 119353239
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503
3-(2-ethoxyethylsulfonylamino)propanoic acid
CID 63245952
(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid
CID 120692493
2-[2-(2-ethoxyethylsulfonylamino)ethoxy]acetic acid
CID 79457546
2-ethoxy-N-[2-(propan-2-ylamino)ethyl]ethanesulfonamide
CID 63246255
2-ethoxy-N-(2-hydroxy-4-methylpentyl)ethanesulfonamide
CID 103834355
N-(2-amino-3-hydroxybutyl)-2-ethoxyethanesulfonamide
CID 64539581
N-(2-amino-5-methoxyphenyl)-2-(2-ethoxyethylsulfonylamino)acetamide
CID 119421695
2-(2-ethoxyethylsulfonylamino)-N-[3-(ethylaminomethyl)phenyl]acetamide
CID 119438596

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid (CID 119349059) is 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid is CCOCCS(=O)(=O)NCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid?
The InChIKey is PDFFQLAKZQTNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-3-17-4-5-18(15,16)10-6-8(12)11-7(2)9(13)14/h7,10H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid?
2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 119349059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).