3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid

C13H20N2O5S — CID 54072667

IUPAC3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(CN)C(=O)O)cc1
InChIInChI=1S/C13H20N2O5S/c1-2-3-8-20-10-4-6-11(7-5-10)21(18,19)15-12(9-14)13(16)17/h4-7,12,15H,2-3,8-9,14H2,1H3,(H,16,17)
InChIKeyMHOFBBFRKKVVHL-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.56
Rot. Bonds9

About 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid

3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 54072667) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
PubChem CID54072667
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(CN)C(=O)O)cc1
InChIInChI=1S/C13H20N2O5S/c1-2-3-8-20-10-4-6-11(7-5-10)21(18,19)15-12(9-14)13(16)17/h4-7,12,15H,2-3,8-9,14H2,1H3,(H,16,17)
InChIKeyMHOFBBFRKKVVHL-UHFFFAOYSA-N
XLogP0.56
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.56
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

3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium
CID 59081423
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
N-(1-aminohexan-2-yl)-4-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 119993050
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3688454
3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
2-[(4-ethoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478985
methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate
CID 71858268
4-butoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 22711687
2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid
CID 18801854
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate
CID 174417184

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid (CID 54072667) is 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid is CCCCOc1ccc(S(=O)(=O)NC(CN)C(=O)O)cc1.
What is the InChIKey of 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is MHOFBBFRKKVVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-2-3-8-20-10-4-6-11(7-5-10)21(18,19)15-12(9-14)13(16)17/h4-7,12,15H,2-3,8-9,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid?
3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 54072667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).