(2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid

C15H30N2O8S — CID 148657291

IUPAC(2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)CCCOCCOCCNC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C15H30N2O8S/c1-15(2,3)25-13(18)5-4-7-23-9-10-24-8-6-17-14(19)12(16)11-26(20,21)22/h12H,4-11,16H2,1-3H3,(H,17,19)(H,20,21,22)/t12-/m0/s1
InChIKeyNNCFFNPUHIOVHA-LBPRGKRZSA-N
MW398.48 g/mol
LogP-0.53
Rot. Bonds13

About (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid

(2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 148657291) has the molecular formula C15H30N2O8S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid
PubChem CID148657291
Molecular FormulaC15H30N2O8S
Molecular Weight398.48 g/mol
Exact Mass398.17
IUPAC Name(2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)CCCOCCOCCNC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C15H30N2O8S/c1-15(2,3)25-13(18)5-4-7-23-9-10-24-8-6-17-14(19)12(16)11-26(20,21)22/h12H,4-11,16H2,1-3H3,(H,17,19)(H,20,21,22)/t12-/m0/s1
InChIKeyNNCFFNPUHIOVHA-LBPRGKRZSA-N
XLogP-0.53
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-amino-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 175504926
(2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid
CID 162776552
tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 174777840
tert-butyl 3-[2-[2-[(6R)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-6-methyl-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoate
CID 160515607
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577
2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid
CID 162482785
tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate
CID 156645994
tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
CID 158408428
tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 135353032
tert-butyl 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90123742

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid (CID 148657291) is (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid is CC(C)(C)OC(=O)CCCOCCOCCNC(=O)[C@@H](N)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid?
The InChIKey is NNCFFNPUHIOVHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H30N2O8S/c1-15(2,3)25-13(18)5-4-7-23-9-10-24-8-6-17-14(19)12(16)11-26(20,21)22/h12H,4-11,16H2,1-3H3,(H,17,19)(H,20,21,22)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid?
(2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 398.48 g/mol, XLogP of -0.53, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethoxy]ethylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 148657291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).