(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid

C19H32N2O5S — CID 10069591

IUPAC(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIInChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyXGOJDBSLSPIZAZ-SFHVURJKSA-N
MW400.54 g/mol
LogP2.30
Rot. Bonds15

About (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid

(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid (PubChem CID 10069591) has the molecular formula C19H32N2O5S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
PubChem CID10069591
Molecular FormulaC19H32N2O5S
Molecular Weight400.54 g/mol
Exact Mass400.20
IUPAC Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIInChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyXGOJDBSLSPIZAZ-SFHVURJKSA-N
XLogP2.30
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid (CID 10069591) is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
The InChIKey is XGOJDBSLSPIZAZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid has a molecular weight of 400.54 g/mol, XLogP of 2.30, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoic acid is sourced from PubChem (CID 10069591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).