(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid

C17H28N2O5S — CID 59925525

IUPAC(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
SMILESCCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCN)cc1)C(=O)O
InChIInChI=1S/C17H28N2O5S/c1-2-3-12-25(22,23)19-16(17(20)21)13-14-6-8-15(9-7-14)24-11-5-4-10-18/h6-9,16,19H,2-5,10-13,18H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyRPZYSJMCDZUUPA-MRXNPFEDSA-N
MW372.49 g/mol
LogP1.52
Rot. Bonds13

About (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid

(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid (PubChem CID 59925525) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
PubChem CID59925525
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
SMILESCCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCN)cc1)C(=O)O
InChIInChI=1S/C17H28N2O5S/c1-2-3-12-25(22,23)19-16(17(20)21)13-14-6-8-15(9-7-14)24-11-5-4-10-18/h6-9,16,19H,2-5,10-13,18H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyRPZYSJMCDZUUPA-MRXNPFEDSA-N
XLogP1.52
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.52
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

methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid
CID 52982827
4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
CID 67674550
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
CID 175024920

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid (CID 59925525) is (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid is CCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCN)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
The InChIKey is RPZYSJMCDZUUPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-2-3-12-25(22,23)19-16(17(20)21)13-14-6-8-15(9-7-14)24-11-5-4-10-18/h6-9,16,19H,2-5,10-13,18H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid?
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid has a molecular weight of 372.49 g/mol, XLogP of 1.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid is sourced from PubChem (CID 59925525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).