methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate

C20H34N2O5S — CID 10070417

IUPACmethyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)OC
InChIInChI=1S/C20H34N2O5S/c1-3-4-15-28(24,25)22-19(20(23)26-2)16-17-9-11-18(12-10-17)27-14-8-6-5-7-13-21/h9-12,19,22H,3-8,13-16,21H2,1-2H3/t19-/m0/s1
InChIKeyWJHFCJKMFNNFKH-IBGZPJMESA-N
MW414.57 g/mol
LogP2.39
Rot. Bonds15

About methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate

methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate (PubChem CID 10070417) has the molecular formula C20H34N2O5S and a molecular weight of 414.57 g/mol. Its IUPAC name is methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
PubChem CID10070417
Molecular FormulaC20H34N2O5S
Molecular Weight414.57 g/mol
Exact Mass414.22
IUPAC Namemethyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)OC
InChIInChI=1S/C20H34N2O5S/c1-3-4-15-28(24,25)22-19(20(23)26-2)16-17-9-11-18(12-10-17)27-14-8-6-5-7-13-21/h9-12,19,22H,3-8,13-16,21H2,1-2H3/t19-/m0/s1
InChIKeyWJHFCJKMFNNFKH-IBGZPJMESA-N
XLogP2.39
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
(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
benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
CID 67674550
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
CID 70075548
propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
CID 175024920
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
CID 57139987
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
CID 159254418

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate (CID 10070417) is methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate?
The InChIKey is WJHFCJKMFNNFKH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H34N2O5S/c1-3-4-15-28(24,25)22-19(20(23)26-2)16-17-9-11-18(12-10-17)27-14-8-6-5-7-13-21/h9-12,19,22H,3-8,13-16,21H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate?
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate has a molecular weight of 414.57 g/mol, XLogP of 2.39, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 10070417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).